N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine

C54H40N2S — CID 155396571

IUPACN-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine
SMILESC1=CCC(c2ccc(N(c3ccc(C4=C(c5ccccc5)CCC=C4)cc3)c3cccc4c3sc3ccccc34)cc2)C(n2c3ccccc3c3ccccc32)=C1
InChIInChI=1S/C54H40N2S/c1-2-15-37(16-3-1)42-17-4-5-18-43(42)38-29-33-40(34-30-38)55(52-27-14-23-48-47-22-9-13-28-53(47)57-54(48)52)41-35-31-39(32-36-41)44-19-6-10-24-49(44)56-50-25-11-7-20-45(50)46-21-8-12-26-51(46)56/h1-3,5-16,18,20-36,44H,4,17,19H2
InChIKeyGXMVFZKKRHKAGZ-UHFFFAOYSA-N
MW749.00 g/mol
LogP15.48
Rot. Bonds7

About N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine

N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 155396571) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine
PubChem CID155396571
Molecular FormulaC54H40N2S
Molecular Weight749.00 g/mol
Exact Mass748.29
IUPAC NameN-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine
SMILESC1=CCC(c2ccc(N(c3ccc(C4=C(c5ccccc5)CCC=C4)cc3)c3cccc4c3sc3ccccc34)cc2)C(n2c3ccccc3c3ccccc32)=C1
InChIInChI=1S/C54H40N2S/c1-2-15-37(16-3-1)42-17-4-5-18-43(42)38-29-33-40(34-30-38)55(52-27-14-23-48-47-22-9-13-28-53(47)57-54(48)52)41-35-31-39(32-36-41)44-19-6-10-24-49(44)56-50-25-11-7-20-45(50)46-21-8-12-26-51(46)56/h1-3,5-16,18,20-36,44H,4,17,19H2
InChIKeyGXMVFZKKRHKAGZ-UHFFFAOYSA-N
XLogP15.48
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 170225778
N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-4-amine
CID 70808750
N-dibenzothiophen-4-yl-N,9-bis(4-phenylphenyl)carbazol-3-amine
CID 129119341
N,N-bis(4-carbazol-9-ylphenyl)-8-phenyldibenzothiophen-4-amine
CID 167110194
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine
CID 170145895
N-[4-(2,9-diphenylcarbazol-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 155051715
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 167222224
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170380092

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine (CID 155396571) is N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine is C1=CCC(c2ccc(N(c3ccc(C4=C(c5ccccc5)CCC=C4)cc3)c3cccc4c3sc3ccccc34)cc2)C(n2c3ccccc3c3ccccc32)=C1.
What is the InChIKey of N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is GXMVFZKKRHKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-2-15-37(16-3-1)42-17-4-5-18-43(42)38-29-33-40(34-30-38)55(52-27-14-23-48-47-22-9-13-28-53(47)57-54(48)52)41-35-31-39(32-36-41)44-19-6-10-24-49(44)56-50-25-11-7-20-45(50)46-21-8-12-26-51(46)56/h1-3,5-16,18,20-36,44H,4,17,19H2.
What are the key properties of N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine?
N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 749.00 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 155396571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).