17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine

C66H61N3 — CID 145113702

About 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine

17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine (PubChem CID 145113702) has the molecular formula C66H61N3 and a molecular weight of 896.23 g/mol. Its IUPAC name is 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine.

Molecular Properties

• Compound Name: 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine
• PubChem CID: 145113702
• Molecular Formula: C66H61N3
• Molecular Weight: 896.23 g/mol
• Exact Mass: 895.49
• IUPAC Name: 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine
• SMILES: CNc1ccc2c(c1)Cc1c(-c3ccc(N4c5ccccc5C5(C)CCCC45C)cc3)cc3c(c1-2)-c1ccc(N2c4cc#ccc4C4(C)CCCCC24C)cc1C3(C1=CCCC=C1)c1ccccc1
• InChI: InChI=1S/C66H61N3/c1-62-35-16-17-37-64(62,3)69(59-26-15-13-24-55(59)62)49-32-34-51-56(41-49)66(45-19-8-6-9-20-45,46-21-10-7-11-22-46)57-42-52(53-40-44-39-47(67-5)29-33-50(44)60(53)61(51)57)43-27-30-48(31-28-43)68-58-25-14-12-23-54(58)63(2)36-18-38-65(63,68)4/h6,8-10,12,14,19-34,39,41-42,67H,7,11,16-18,35-38,40H2,1-5H3
• InChIKey: XSBSDIATPXFCFD-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.23
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The IUPAC name of 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine (CID 145113702) is 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine.

What is the SMILES notation for 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The canonical SMILES for 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine is CNc1ccc2c(c1)Cc1c(-c3ccc(N4c5ccccc5C5(C)CCCC45C)cc3)cc3c(c1-2)-c1ccc(N2c4cc#ccc4C4(C)CCCCC24C)cc1C3(C1=CCCC=C1)c1ccccc1.

What is the InChIKey of 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The InChIKey is XSBSDIATPXFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61N3/c1-62-35-16-17-37-64(62,3)69(59-26-15-13-24-55(59)62)49-32-34-51-56(41-49)66(45-19-8-6-9-20-45,46-21-10-7-11-22-46)57-42-52(53-40-44-39-47(67-5)29-33-50(44)60(53)61(51)57)43-27-30-48(31-28-43)68-58-25-14-12-23-54(58)63(2)36-18-38-65(63,68)4/h6,8-10,12,14,19-34,39,41-42,67H,7,11,16-18,35-38,40H2,1-5H3.

What are the key properties of 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine has a molecular weight of 896.23 g/mol, XLogP of 16.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4a,9a-dimethyl-6,7-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)-11-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-14-cyclohexa-1,5-dien-1-yl-N-methyl-14-phenylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine is sourced from PubChem (CID 145113702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).