9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene

C128H70N14 — CID 158223537

About 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene

9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 158223537) has the molecular formula C128H70N14 and a molecular weight of 1804.07 g/mol. Its IUPAC name is 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• PubChem CID: 158223537
• Molecular Formula: C128H70N14
• Molecular Weight: 1804.07 g/mol
• Exact Mass: 1802.59
• IUPAC Name: 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7cc8ccccc8cc7n7c8ccccc8c(cc54)c67)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C48H28N4.C43H23N5.C37H19N5/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-35-17-6-9-19-39(35)49-48(50-46)52-41-21-11-8-18-36(41)44-43(52)28-37-34-16-7-10-20-40(34)51-42-27-33-15-5-4-14-32(33)26-38(42)45(44)47(37)51;1-44-28-20-18-25(19-21-28)41-30-13-4-7-15-34(30)45-43(46-41)48-36-17-9-6-14-31(36)39-38(48)24-32-29-12-5-8-16-35(29)47-37-23-27-11-3-2-10-26(27)22-33(37)40(39)42(32)47;1-38-36-24-13-4-7-15-28(24)39-37(40-36)42-30-17-9-6-14-25(30)33-32(42)20-26-23-12-5-8-16-29(23)41-31-19-22-11-3-2-10-21(22)18-27(31)34(33)35(26)41/h1-28H;2-24H;2-20H
• InChIKey: GDNLTPJUTHVZTA-UHFFFAOYSA-N
• XLogP: 33.19
• TPSA: 114.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.07
LogP ≤ 5	33.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The IUPAC name of 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene (CID 158223537) is 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The canonical SMILES for 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene is [C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ccccc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ccccc12.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7cc8ccccc8cc7n7c8ccccc8c(cc54)c67)nc4ccccc34)cc2)cc1.

What is the InChIKey of 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

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

What are the key properties of 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 1804.07 g/mol, XLogP of 33.19, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 158223537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).