17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene

C42H29N3 — CID 142397362

About 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene

17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene (PubChem CID 142397362) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
• PubChem CID: 142397362
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
• SMILES: C1=CC2c3ccccc3N(c3cccc(N4c5ccc6ccccc6c5-c5ccccc5-n5c4cc4ccccc45)c3)C2C=C1
• InChI: InChI=1S/C42H29N3/c1-3-16-32-28(12-1)24-25-40-42(32)35-19-6-10-23-39(35)45-36-20-7-2-13-29(36)26-41(45)44(40)31-15-11-14-30(27-31)43-37-21-8-4-17-33(37)34-18-5-9-22-38(34)43/h1-27,33,37H
• InChIKey: XIZPGIGKXQXXHW-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The IUPAC name of 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene (CID 142397362) is 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene.

What is the SMILES notation for 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The canonical SMILES for 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene is C1=CC2c3ccccc3N(c3cccc(N4c5ccc6ccccc6c5-c5ccccc5-n5c4cc4ccccc45)c3)C2C=C1.

What is the InChIKey of 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The InChIKey is XIZPGIGKXQXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-3-16-32-28(12-1)24-25-40-42(32)35-19-6-10-23-39(35)45-36-20-7-2-13-29(36)26-41(45)44(40)31-15-11-14-30(27-31)43-37-21-8-4-17-33(37)34-18-5-9-22-38(34)43/h1-27,33,37H.

What are the key properties of 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene has a molecular weight of 575.72 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene is sourced from PubChem (CID 142397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).