23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene

C147H81N19 — CID 159206190

About 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene

23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene (PubChem CID 159206190) has the molecular formula C147H81N19 and a molecular weight of 2113.40 g/mol. Its IUPAC name is 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
• PubChem CID: 159206190
• Molecular Formula: C147H81N19
• Molecular Weight: 2113.40 g/mol
• Exact Mass: 2111.69
• IUPAC Name: 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
• SMILES: [C-]#[N+]c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)cc1.[C-]#[N+]c1nc2ccccc2nc1-n1c2ccccc2c2c3c4ccccc4n4c5ccccc5c(cc21)c34.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)cc1.c1cncc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)c1
• InChI: InChI=1S/C39H21N5.C38H22N4.C37H21N5.C33H17N5/c1-40-24-20-18-23(19-21-24)37-39(42-30-14-6-5-13-29(30)41-37)44-33-17-9-3-11-26(33)35-34(44)22-28-25-10-2-7-15-31(25)43-32-16-8-4-12-27(32)36(35)38(28)43;1-2-12-23(13-3-1)36-38(40-29-18-8-7-17-28(29)39-36)42-32-21-11-5-15-25(32)34-33(42)22-27-24-14-4-9-19-30(24)41-31-20-10-6-16-26(31)35(34)37(27)41;1-5-15-28-24(12-1)35(22-10-9-19-38-21-22)40-37(39-28)42-31-18-8-3-13-25(31)33-32(42)20-27-23-11-2-6-16-29(23)41-30-17-7-4-14-26(30)34(33)36(27)41;1-34-32-33(36-24-14-6-5-13-23(24)35-32)38-27-17-9-3-11-20(27)29-28(38)18-22-19-10-2-7-15-25(19)37-26-16-8-4-12-21(26)30(29)31(22)37/h2-22H;1-22H;1-21H;2-18H
• InChIKey: KPXMXPMVQFCZKA-UHFFFAOYSA-N
• XLogP: 37.01
• TPSA: 162.09 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.40
LogP ≤ 5	37.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The IUPAC name of 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene (CID 159206190) is 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene.

What is the SMILES notation for 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The canonical SMILES for 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene is [C-]#[N+]c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)cc1.[C-]#[N+]c1nc2ccccc2nc1-n1c2ccccc2c2c3c4ccccc4n4c5ccccc5c(cc21)c34.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)cc1.c1cncc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ccccc23)c1.

What is the InChIKey of 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

The InChIKey is KPXMXPMVQFCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5.C38H22N4.C37H21N5.C33H17N5/c1-40-24-20-18-23(19-21-24)37-39(42-30-14-6-5-13-29(30)41-37)44-33-17-9-3-11-26(33)35-34(44)22-28-25-10-2-7-15-31(25)43-32-16-8-4-12-27(32)36(35)38(28)43;1-2-12-23(13-3-1)36-38(40-29-18-8-7-17-28(29)39-36)42-32-21-11-5-15-25(32)34-33(42)22-27-24-14-4-9-19-30(24)41-31-20-10-6-16-26(31)35(34)37(27)41;1-5-15-28-24(12-1)35(22-10-9-19-38-21-22)40-37(39-28)42-31-18-8-3-13-25(31)33-32(42)20-27-23-11-2-6-16-29(23)41-30-17-7-4-14-26(30)34(33)36(27)41;1-34-32-33(36-24-14-6-5-13-23(24)35-32)38-27-17-9-3-11-20(27)29-28(38)18-22-19-10-2-7-15-25(19)37-26-16-8-4-12-21(26)30(29)31(22)37/h2-22H;1-22H;1-21H;2-18H.

What are the key properties of 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene?

23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene has a molecular weight of 2113.40 g/mol, XLogP of 37.01, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-(4-isocyanophenyl)quinoxalin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-isocyanoquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(3-phenylquinoxalin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-pyridin-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene is sourced from PubChem (CID 159206190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).