9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C135H78N12 — CID 158566104

About 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 158566104) has the molecular formula C135H78N12 and a molecular weight of 1868.19 g/mol. Its IUPAC name is 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 158566104
• Molecular Formula: C135H78N12
• Molecular Weight: 1868.19 g/mol
• Exact Mass: 1866.65
• IUPAC Name: 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc(-n2c3cc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)ccc3c3cccnc32)cc1.c1ccc(-n2c3ccc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)cc3c3ccncc32)cc1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)ncc32)cc1
• InChI: InChI=1S/3C45H26N4/c1-2-13-28(14-3-1)47-35-19-9-6-16-30(35)33-25-41(46-26-40(33)47)48-37-21-11-8-18-32(37)43-39(48)24-34-31-17-7-10-20-36(31)49-38-23-22-27-12-4-5-15-29(27)42(38)44(43)45(34)49;1-2-12-28(13-3-1)48-39-25-29(21-22-32(39)33-17-10-24-46-45(33)48)47-37-19-9-7-16-34(37)42-40(47)26-35-31-15-6-8-18-36(31)49-38-23-20-27-11-4-5-14-30(27)41(38)43(42)44(35)49;1-2-11-28(12-3-1)47-38-21-19-29(24-34(38)32-22-23-46-26-41(32)47)48-37-17-9-7-15-33(37)43-40(48)25-35-31-14-6-8-16-36(31)49-39-20-18-27-10-4-5-13-30(27)42(39)44(43)45(35)49/h3*1-26H
• InChIKey: HRMMILGFIRBJEL-UHFFFAOYSA-N
• XLogP: 34.74
• TPSA: 81.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.19
LogP ≤ 5	34.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 158566104) is 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc(-n2c3cc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)ccc3c3cccnc32)cc1.c1ccc(-n2c3ccc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)cc3c3ccncc32)cc1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)ncc32)cc1.

What is the InChIKey of 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is HRMMILGFIRBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C45H26N4/c1-2-13-28(14-3-1)47-35-19-9-6-16-30(35)33-25-41(46-26-40(33)47)48-37-21-11-8-18-32(37)43-39(48)24-34-31-17-7-10-20-36(31)49-38-23-22-27-12-4-5-15-29(27)42(38)44(43)45(34)49;1-2-12-28(13-3-1)48-39-25-29(21-22-32(39)33-17-10-24-46-45(33)48)47-37-19-9-7-16-34(37)42-40(47)26-35-31-15-6-8-18-36(31)49-38-23-20-27-11-4-5-14-30(27)41(38)43(42)44(35)49;1-2-11-28(12-3-1)47-38-21-19-29(24-34(38)32-22-23-46-26-41(32)47)48-37-17-9-7-15-33(37)43-40(48)25-35-31-14-6-8-16-36(31)49-39-20-18-27-10-4-5-13-30(27)42(39)44(43)45(35)49/h3*1-26H.

What are the key properties of 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 1868.19 g/mol, XLogP of 34.74, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 158566104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).