5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole

C66H39BN4S2 — CID 176620544

IUPAC5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9ccccc9)c87)ccc6-c6cccc-5c64)c23)cc1
InChIInChI=1S/C66H39BN4S2/c1-3-16-40(17-4-1)68-56-28-13-9-22-52(56)62-58(68)36-34-50-44-20-7-11-26-54(44)70(65(50)62)42-30-32-46-48-24-15-25-49-47-33-31-43(39-61(47)73-67(64(48)49)72-60(46)38-42)71-55-27-12-8-21-45(55)51-35-37-59-63(66(51)71)53-23-10-14-29-57(53)69(59)41-18-5-2-6-19-41/h1-39H
InChIKeyWGDRMVNQGYBJHM-UHFFFAOYSA-N
MW963.01 g/mol
LogP17.32
Rot. Bonds4

About 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole

5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole (PubChem CID 176620544) has the molecular formula C66H39BN4S2 and a molecular weight of 963.01 g/mol. Its IUPAC name is 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole
PubChem CID176620544
Molecular FormulaC66H39BN4S2
Molecular Weight963.01 g/mol
Exact Mass962.27
IUPAC Name5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9ccccc9)c87)ccc6-c6cccc-5c64)c23)cc1
InChIInChI=1S/C66H39BN4S2/c1-3-16-40(17-4-1)68-56-28-13-9-22-52(56)62-58(68)36-34-50-44-20-7-11-26-54(44)70(65(50)62)42-30-32-46-48-24-15-25-49-47-33-31-43(39-61(47)73-67(64(48)49)72-60(46)38-42)71-55-27-12-8-21-45(55)51-35-37-59-63(66(51)71)53-23-10-14-29-57(53)69(59)41-18-5-2-6-19-41/h1-39H
InChIKeyWGDRMVNQGYBJHM-UHFFFAOYSA-N
XLogP17.32
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.01
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole with MolForge

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Related Compounds

5-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 176620493
12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
CID 176620456
5-[3-[11-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917462
5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240235
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-11-carbazol-9-yl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
CID 176620559
5-[4-[4-[12-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-11-yl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917457
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-11-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 58038298
5-(3-carbazol-9-ylphenyl)-11-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]indolo[3,2-b]carbazole
CID 88917500
5-(3-phenylphenyl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126656172
12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598833

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole?
The IUPAC name of 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole (CID 176620544) is 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole.
What is the SMILES notation for 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole?
The canonical SMILES for 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole is c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9c(c%10ccccc%10n9-c9ccccc9)c87)ccc6-c6cccc-5c64)c23)cc1.
What is the InChIKey of 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole?
The InChIKey is WGDRMVNQGYBJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39BN4S2/c1-3-16-40(17-4-1)68-56-28-13-9-22-52(56)62-58(68)36-34-50-44-20-7-11-26-54(44)70(65(50)62)42-30-32-46-48-24-15-25-49-47-33-31-43(39-61(47)73-67(64(48)49)72-60(46)38-42)71-55-27-12-8-21-45(55)51-35-37-59-63(66(51)71)53-23-10-14-29-57(53)69(59)41-18-5-2-6-19-41/h1-39H.
What are the key properties of 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole?
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole has a molecular weight of 963.01 g/mol, XLogP of 17.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole is sourced from PubChem (CID 176620544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).