N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

C56H40N2S — CID 170225778

IUPACN-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCC1=CC=CC(n2c3ccccc3c3ccccc32)=C(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc2)C1
InChIInChI=1S/C56H40N2S/c1-38-13-11-22-53(58-51-20-8-5-16-46(51)47-17-6-9-21-52(47)58)50(37-38)43-27-25-40(26-28-43)42-31-35-45(36-32-42)57(44-33-29-41(30-34-44)39-14-3-2-4-15-39)54-23-12-19-49-48-18-7-10-24-55(48)59-56(49)54/h2-36H,37H2,1H3
InChIKeyAXBVVYZBVUSTCA-UHFFFAOYSA-N
MW773.02 g/mol
LogP16.24
Rot. Bonds7

About N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 170225778) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID170225778
Molecular FormulaC56H40N2S
Molecular Weight773.02 g/mol
Exact Mass772.29
IUPAC NameN-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCC1=CC=CC(n2c3ccccc3c3ccccc32)=C(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc2)C1
InChIInChI=1S/C56H40N2S/c1-38-13-11-22-53(58-51-20-8-5-16-46(51)47-17-6-9-21-52(47)58)50(37-38)43-27-25-40(26-28-43)42-31-35-45(36-32-42)57(44-33-29-41(30-34-44)39-14-3-2-4-15-39)54-23-12-19-49-48-18-7-10-24-55(48)59-56(49)54/h2-36H,37H2,1H3
InChIKeyAXBVVYZBVUSTCA-UHFFFAOYSA-N
XLogP16.24
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-4-yl-N,9-bis(4-phenylphenyl)carbazol-3-amine
CID 129119341
N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-4-amine
CID 70808750
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-[4-(2,9-diphenylcarbazol-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 155051715
N,N-bis(4-carbazol-9-ylphenyl)-8-phenyldibenzothiophen-4-amine
CID 167110194
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
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
N-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 167222224
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170380092
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 118405592
9-carbazol-9-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine;prop-1-ene
CID 144687649

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of 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) is N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is CC1=CC=CC(n2c3ccccc3c3ccccc32)=C(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc2)C1.
What is the InChIKey of N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is AXBVVYZBVUSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-38-13-11-22-53(58-51-20-8-5-16-46(51)47-17-6-9-21-52(47)58)50(37-38)43-27-25-40(26-28-43)42-31-35-45(36-32-42)57(44-33-29-41(30-34-44)39-14-3-2-4-15-39)54-23-12-19-49-48-18-7-10-24-55(48)59-56(49)54/h2-36H,37H2,1H3.
What are the key properties of N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 773.02 g/mol, XLogP of 16.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-carbazol-9-yl-6-methylcyclohepta-1,3,5-trien-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 170225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).