4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C54H34BN3 — CID 168759373

IUPAC4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)c5c4n(c3c2)-c2ccccc2B5n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C54H34BN3/c1-4-16-35(17-5-1)37-28-29-41-43-31-30-39(36-18-6-2-7-19-36)52-54(43)57(50(41)34-37)48-27-15-12-24-45(48)55(52)58-47-26-14-10-22-40(47)42-32-33-49-51(53(42)58)44-23-11-13-25-46(44)56(49)38-20-8-3-9-21-38/h1-34H
InChIKeyRETJKOOIDZUTNR-UHFFFAOYSA-N
MW735.70 g/mol
LogP12.29
Rot. Bonds4

About 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 168759373) has the molecular formula C54H34BN3 and a molecular weight of 735.70 g/mol. Its IUPAC name is 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID168759373
Molecular FormulaC54H34BN3
Molecular Weight735.70 g/mol
Exact Mass735.28
IUPAC Name4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)c5c4n(c3c2)-c2ccccc2B5n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C54H34BN3/c1-4-16-35(17-5-1)37-28-29-41-43-31-30-39(36-18-6-2-7-19-36)52-54(43)57(50(41)34-37)48-27-15-12-24-45(48)55(52)58-47-26-14-10-22-40(47)42-32-33-49-51(53(42)58)44-23-11-13-25-46(44)56(49)38-20-8-3-9-21-38/h1-34H
InChIKeyRETJKOOIDZUTNR-UHFFFAOYSA-N
XLogP12.29
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.70
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759713
13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759394
5-phenyl-12-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]indolo[3,2-c]carbazole
CID 154590271
4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 168759515
12-(2-phenylphenyl)-5-[2-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]indolo[3,2-c]carbazole
CID 176831302
12-phenyl-5-[5-phenyl-2-[9-(2-phenylphenyl)carbazol-4-yl]phenyl]indolo[3,2-c]carbazole
CID 176831437
3,5-diphenyl-7-(4-phenylphenyl)indolo[2,3-b]carbazole;5-(2,5-diphenylphenyl)-7-phenylindolo[2,3-b]carbazole;12-phenyl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole;12-(4-phenylphenyl)-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 158656844
9-deuterio-5-(2,5-diphenylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 171414486
9-(2,5-diphenylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170352987
5-N,5-N,10-N,10-N-tetraphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-5,10-diamine
CID 168759776
12-methyl-5,10-diphenylindolo[3,2-c]carbazole
CID 176615446
5-(9-phenylcarbazol-2-yl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 134168829

Frequently Asked Questions

What is the IUPAC name of 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 168759373) is 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2ccc3c4ccc(-c5ccccc5)c5c4n(c3c2)-c2ccccc2B5n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1.
What is the InChIKey of 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is RETJKOOIDZUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BN3/c1-4-16-35(17-5-1)37-28-29-41-43-31-30-39(36-18-6-2-7-19-36)52-54(43)57(50(41)34-37)48-27-15-12-24-45(48)55(52)58-47-26-14-10-22-40(47)42-32-33-49-51(53(42)58)44-23-11-13-25-46(44)56(49)38-20-8-3-9-21-38/h1-34H.
What are the key properties of 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 735.70 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 168759373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).