13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

C174H96N18 — CID 158283523

About 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (PubChem CID 158283523) has the molecular formula C174H96N18 and a molecular weight of 2438.81 g/mol. Its IUPAC name is 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 158283523
• Molecular Formula: C174H96N18
• Molecular Weight: 2438.81 g/mol
• Exact Mass: 2436.81
• IUPAC Name: 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1ccc(-c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3cc4c5ccccc5n5c6ccccc6c(c3c3ccc6ccccc6c32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4ccccc34)ccc2c1
• InChI: InChI=1S/C48H28N4.C46H26N4.C43H23N5.C37H19N5/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-35-17-6-9-19-39(35)49-48(50-45)52-42-28-38-34-16-7-10-20-40(34)51-41-21-11-8-18-36(41)44(47(38)51)43(42)37-27-26-31-14-4-5-15-33(31)46(37)52;1-2-13-29-25-30(22-21-27(29)11-1)43-33-16-5-8-18-37(33)47-46(48-43)50-40-26-36-32-15-6-9-19-38(32)49-39-20-10-7-17-34(39)42(45(36)49)41(40)35-24-23-28-12-3-4-14-31(28)44(35)50;1-44-27-21-18-26(19-22-27)40-30-13-4-7-15-34(30)45-43(46-40)48-37-24-33-29-12-5-8-16-35(29)47-36-17-9-6-14-31(36)39(42(33)47)38(37)32-23-20-25-10-2-3-11-28(25)41(32)48;1-38-36-24-13-4-7-15-28(24)39-37(40-36)42-31-20-27-23-12-5-8-16-29(23)41-30-17-9-6-14-25(30)33(35(27)41)32(31)26-19-18-21-10-2-3-11-22(21)34(26)42/h1-28H;1-26H;2-24H;2-20H
• InChIKey: GKMKIHPZQXEQDE-UHFFFAOYSA-N
• XLogP: 45.04
• TPSA: 149.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.81
LogP ≤ 5	45.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (CID 158283523) is 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is [C-]#[N+]c1ccc(-c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3cc4c5ccccc5n5c6ccccc6c(c3c3ccc6ccccc6c32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5cc6c7ccccc7n7c8ccccc8c(c5c5ccc8ccccc8c54)c67)nc4ccccc34)ccc2c1.

What is the InChIKey of 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is GKMKIHPZQXEQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4.C46H26N4.C43H23N5.C37H19N5/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-35-17-6-9-19-39(35)49-48(50-45)52-42-28-38-34-16-7-10-20-40(34)51-41-21-11-8-18-36(41)44(47(38)51)43(42)37-27-26-31-14-4-5-15-33(31)46(37)52;1-2-13-29-25-30(22-21-27(29)11-1)43-33-16-5-8-18-37(33)47-46(48-43)50-40-26-36-32-15-6-9-19-38(32)49-39-20-10-7-17-34(39)42(45(36)49)41(40)35-24-23-28-12-3-4-14-31(28)44(35)50;1-44-27-21-18-26(19-22-27)40-30-13-4-7-15-34(30)45-43(46-40)48-37-24-33-29-12-5-8-16-35(29)47-36-17-9-6-14-31(36)39(42(33)47)38(37)32-23-20-25-10-2-3-11-28(25)41(32)48;1-38-36-24-13-4-7-15-28(24)39-37(40-36)42-31-20-27-23-12-5-8-16-29(23)41-30-17-9-6-14-25(30)33(35(27)41)32(31)26-19-18-21-10-2-3-11-22(21)34(26)42/h1-28H;1-26H;2-24H;2-20H.

What are the key properties of 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 2438.81 g/mol, XLogP of 45.04, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-isocyanophenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 158283523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).