(7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole

C76H57BN2O2S2 — CID 168725727

About (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole

(7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole (PubChem CID 168725727) has the molecular formula C76H57BN2O2S2 and a molecular weight of 1110.28 g/mol. Its IUPAC name is (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole.

Molecular Properties

• Compound Name: (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole
• PubChem CID: 168725727
• Molecular Formula: C76H57BN2O2S2
• Molecular Weight: 1110.28 g/mol
• Exact Mass: 1109.43
• IUPAC Name: (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3sc4c(-c5cc6c7c(c5)Oc5cc(-n8c9ccccc9c9ccccc98)ccc5B7c5ccc(-n7c8c(c9cc(C(C)(C)C)ccc97)/C=C(/C(C)(C)C)C/C=C\C8)cc5O6)cccc4c3c3c2sc2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C76H57BN2O2S2/c1-75(2,3)46-21-10-14-29-62-56(39-46)57-40-47(76(4,5)6)31-36-63(57)79(62)49-33-35-59-65(42-49)81-67-38-45(37-66-72(67)77(59)58-34-32-48(41-64(58)80-66)78-60-27-15-11-22-51(60)52-23-12-16-28-61(52)78)50-25-18-26-54-70-69(83-73(50)54)43-55(44-19-8-7-9-20-44)74-71(70)53-24-13-17-30-68(53)82-74/h7-20,22-28,30-43H,21,29H2,1-6H3/b14-10-,46-39+/i7D,8D,9D,19D,20D
• InChIKey: MIDFUEKOQWAQTB-FHXLNAMOSA-N
• XLogP: 19.75
• TPSA: 28.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.28
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole?

The IUPAC name of (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole (CID 168725727) is (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole.

What is the SMILES notation for (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole?

The canonical SMILES for (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole is [2H]c1c([2H])c([2H])c(-c2cc3sc4c(-c5cc6c7c(c5)Oc5cc(-n8c9ccccc9c9ccccc98)ccc5B7c5ccc(-n7c8c(c9cc(C(C)(C)C)ccc97)/C=C(/C(C)(C)C)C/C=C\C8)cc5O6)cccc4c3c3c2sc2ccccc23)c([2H])c1[2H].

What is the InChIKey of (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole?

The InChIKey is MIDFUEKOQWAQTB-FHXLNAMOSA-N. The full InChI is InChI=1S/C76H57BN2O2S2/c1-75(2,3)46-21-10-14-29-62-56(39-46)57-40-47(76(4,5)6)31-36-63(57)79(62)49-33-35-59-65(42-49)81-67-38-45(37-66-72(67)77(59)58-34-32-48(41-64(58)80-66)78-60-27-15-11-22-51(60)52-23-12-16-28-61(52)78)50-25-18-26-54-70-69(83-73(50)54)43-55(44-19-8-7-9-20-44)74-71(70)53-24-13-17-30-68(53)82-74/h7-20,22-28,30-43H,21,29H2,1-6H3/b14-10-,46-39+/i7D,8D,9D,19D,20D.

What are the key properties of (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole?

(7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole has a molecular weight of 1110.28 g/mol, XLogP of 19.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10E)-2,10-ditert-butyl-5-[17-carbazol-9-yl-11-[12-(2,3,4,5,6-pentadeuteriophenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6,9-dihydrocycloocta[b]indole is sourced from PubChem (CID 168725727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).