6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole

C78H46B2N2O2S2 — CID 155605738

IUPAC6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5O6)c4)c4c(c(-c5cccc(-c6cc7c8c(c6)Sc6ccccc6B8c6ccccc6O7)c5)c32)c2ccccc2n4-c2ccccc2)cc1
InChIInChI=1S/C78H46B2N2O2S2/c1-3-25-53(26-4-1)81-61-35-13-7-29-55(61)73-72(50-24-20-22-48(42-50)52-44-66-76-70(46-52)86-68-40-18-12-34-60(68)80(76)58-32-10-16-38-64(58)84-66)78-74(56-30-8-14-36-62(56)82(78)54-27-5-2-6-28-54)71(77(73)81)49-23-19-21-47(41-49)51-43-65-75-69(45-51)85-67-39-17-11-33-59(67)79(75)57-31-9-15-37-63(57)83-65/h1-46H
InChIKeyAXLOXPRJSXHSMU-UHFFFAOYSA-N
MW1129.00 g/mol
LogP16.72
Rot. Bonds6

About 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole

6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole (PubChem CID 155605738) has the molecular formula C78H46B2N2O2S2 and a molecular weight of 1129.00 g/mol. Its IUPAC name is 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole
PubChem CID155605738
Molecular FormulaC78H46B2N2O2S2
Molecular Weight1129.00 g/mol
Exact Mass1128.32
IUPAC Name6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5O6)c4)c4c(c(-c5cccc(-c6cc7c8c(c6)Sc6ccccc6B8c6ccccc6O7)c5)c32)c2ccccc2n4-c2ccccc2)cc1
InChIInChI=1S/C78H46B2N2O2S2/c1-3-25-53(26-4-1)81-61-35-13-7-29-55(61)73-72(50-24-20-22-48(42-50)52-44-66-76-70(46-52)86-68-40-18-12-34-60(68)80(76)58-32-10-16-38-64(58)84-66)78-74(56-30-8-14-36-62(56)82(78)54-27-5-2-6-28-54)71(77(73)81)49-23-19-21-47(41-49)51-43-65-75-69(45-51)85-67-39-17-11-33-59(67)79(75)57-31-9-15-37-63(57)83-65/h1-46H
InChIKeyAXLOXPRJSXHSMU-UHFFFAOYSA-N
XLogP16.72
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.00
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole?
The IUPAC name of 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole (CID 155605738) is 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole.
What is the SMILES notation for 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole?
The canonical SMILES for 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole is c1ccc(-n2c3ccccc3c3c(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5O6)c4)c4c(c(-c5cccc(-c6cc7c8c(c6)Sc6ccccc6B8c6ccccc6O7)c5)c32)c2ccccc2n4-c2ccccc2)cc1.
What is the InChIKey of 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole?
The InChIKey is AXLOXPRJSXHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46B2N2O2S2/c1-3-25-53(26-4-1)81-61-35-13-7-29-55(61)73-72(50-24-20-22-48(42-50)52-44-66-76-70(46-52)86-68-40-18-12-34-60(68)80(76)58-32-10-16-38-64(58)84-66)78-74(56-30-8-14-36-62(56)82(78)54-27-5-2-6-28-54)71(77(73)81)49-23-19-21-47(41-49)51-43-65-75-69(45-51)85-67-39-17-11-33-59(67)79(75)57-31-9-15-37-63(57)83-65/h1-46H.
What are the key properties of 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole?
6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole has a molecular weight of 1129.00 g/mol, XLogP of 16.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis[3-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole is sourced from PubChem (CID 155605738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).