9-(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)-N,N-diphenylcarbazol-3-amine

C42H27BN2S2 — CID 176620467

IUPAC9-(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)-N,N-diphenylcarbazol-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2cc3c4c(c2)-c2ccccc2SB4Sc2ccccc2-3)cc1
InChIInChI=1S/C42H27BN2S2/c1-3-13-28(14-4-1)44(29-15-5-2-6-16-29)30-23-24-39-35(25-30)32-17-7-10-20-38(32)45(39)31-26-36-33-18-8-11-21-40(33)46-43-42(36)37(27-31)34-19-9-12-22-41(34)47-43/h1-27H
InChIKeyVQBHASKXXPHXNO-UHFFFAOYSA-N
MW634.64 g/mol
LogP11.49
Rot. Bonds4

About 9-(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)-N,N-diphenylcarbazol-3-amine

9-(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)-N,N-diphenylcarbazol-3-amine (PubChem CID 176620467) has the molecular formula C42H27BN2S2 and a molecular weight of 634.64 g/mol. Its IUPAC name is 9-(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)-N,N-diphenylcarbazol-3-amine.

Molecular Properties

Compound Name9-(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)-N,N-diphenylcarbazol-3-amine
PubChem CID176620467
Molecular FormulaC42H27BN2S2
Molecular Weight634.64 g/mol
Exact Mass634.17
IUPAC Name9-(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)-N,N-diphenylcarbazol-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2cc3c4c(c2)-c2ccccc2SB4Sc2ccccc2-3)cc1
InChIInChI=1S/C42H27BN2S2/c1-3-13-28(14-4-1)44(29-15-5-2-6-16-29)30-23-24-39-35(25-30)32-17-7-10-20-38(32)45(39)31-26-36-33-18-8-11-21-40(33)46-43-42(36)37(27-31)34-19-9-12-22-41(34)47-43/h1-27H
InChIKeyVQBHASKXXPHXNO-UHFFFAOYSA-N
XLogP11.49
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(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)-N,N-diphenylcarbazol-3-amine with MolForge

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Related Compounds

9-(2,20-dioxa-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)-N,N-diphenylcarbazol-3-amine
CID 176620547
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
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)-3-N-[3-(N-[4-(2-phenylphenyl)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 177275922
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
9-(5-carbazol-9-yl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl)carbazole
CID 177104215

Frequently Asked Questions

What is the IUPAC name of 9-(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)-N,N-diphenylcarbazol-3-amine?
The IUPAC name of 9-(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)-N,N-diphenylcarbazol-3-amine (CID 176620467) is 9-(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)-N,N-diphenylcarbazol-3-amine.
What is the SMILES notation for 9-(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)-N,N-diphenylcarbazol-3-amine?
The canonical SMILES for 9-(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)-N,N-diphenylcarbazol-3-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2cc3c4c(c2)-c2ccccc2SB4Sc2ccccc2-3)cc1.
What is the InChIKey of 9-(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)-N,N-diphenylcarbazol-3-amine?
The InChIKey is VQBHASKXXPHXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2S2/c1-3-13-28(14-4-1)44(29-15-5-2-6-16-29)30-23-24-39-35(25-30)32-17-7-10-20-38(32)45(39)31-26-36-33-18-8-11-21-40(33)46-43-42(36)37(27-31)34-19-9-12-22-41(34)47-43/h1-27H.
What are the key properties of 9-(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)-N,N-diphenylcarbazol-3-amine?
9-(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)-N,N-diphenylcarbazol-3-amine has a molecular weight of 634.64 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(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)-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 176620467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).