5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane

C65H107N9O2 — CID 140888733

About 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane

5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane (PubChem CID 140888733) has the molecular formula C65H107N9O2 and a molecular weight of 1046.63 g/mol. Its IUPAC name is 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane.

Molecular Properties

• Compound Name: 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane
• PubChem CID: 140888733
• Molecular Formula: C65H107N9O2
• Molecular Weight: 1046.63 g/mol
• Exact Mass: 1045.85
• IUPAC Name: 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane
• SMILES: C1CCC2C(C1)C1CCCCC1N2C1CCC2C(C1)C1CNCCC1N2C1CCC(C2NC3CC4NC(C5CCC(N6C7CCNCC7C7CC(N8C9CCCCC9C9CCCCC98)CCC76)CC5)OC4NC3O2)CC1
• InChI: InChI=1S/C65H107N9O2/c1-5-13-54-44(9-1)45-10-2-6-14-55(45)73(54)42-25-27-58-48(33-42)50-36-66-31-29-60(50)71(58)40-21-17-38(18-22-40)62-68-52-35-53-65(70-64(52)75-62)76-63(69-53)39-19-23-41(24-20-39)72-59-28-26-43(34-49(59)51-37-67-32-30-61(51)72)74-56-15-7-3-11-46(56)47-12-4-8-16-57(47)74/h38-70H,1-37H2
• InChIKey: NMDNRWQBXPDLFM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 91.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.63
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane?

The IUPAC name of 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane (CID 140888733) is 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane.

What is the SMILES notation for 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane?

The canonical SMILES for 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane is C1CCC2C(C1)C1CCCCC1N2C1CCC2C(C1)C1CNCCC1N2C1CCC(C2NC3CC4NC(C5CCC(N6C7CCNCC7C7CC(N8C9CCCCC9C9CCCCC98)CCC76)CC5)OC4NC3O2)CC1.

What is the InChIKey of 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane?

The InChIKey is NMDNRWQBXPDLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H107N9O2/c1-5-13-54-44(9-1)45-10-2-6-14-55(45)73(54)42-25-27-58-48(33-42)50-36-66-31-29-60(50)71(58)40-21-17-38(18-22-40)62-68-52-35-53-65(70-64(52)75-62)76-63(69-53)39-19-23-41(24-20-39)72-59-28-26-43(34-49(59)51-37-67-32-30-61(51)72)74-56-15-7-3-11-46(56)47-12-4-8-16-57(47)74/h38-70H,1-37H2.

What are the key properties of 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane?

5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane has a molecular weight of 1046.63 g/mol, XLogP of 8.91, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane is sourced from PubChem (CID 140888733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).