N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine

C52H36N2S — CID 175613522

IUPACN-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine
SMILESC1=CC2c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccccc5-c5ccccc5)cc4)c4ccccc4c3N(c3ccccc3)[C@H]2C=C1
InChIInChI=1S/C52H36N2S/c1-3-15-35(16-4-1)40-19-9-12-24-48(40)53(39-31-32-51-46(33-39)43-22-11-14-26-50(43)55-51)38-29-27-36(28-30-38)45-34-47-42-21-10-13-25-49(42)54(37-17-5-2-6-18-37)52(47)44-23-8-7-20-41(44)45/h1-34,42,49H/t42?,49-/m0/s1
InChIKeyYVNXRZVSQSTFNC-FIOQVTQDSA-N
MW720.94 g/mol
LogP14.74
Rot. Bonds6

About N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine

N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 175613522) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine
PubChem CID175613522
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC NameN-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine
SMILESC1=CC2c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccccc5-c5ccccc5)cc4)c4ccccc4c3N(c3ccccc3)[C@H]2C=C1
InChIInChI=1S/C52H36N2S/c1-3-15-35(16-4-1)40-19-9-12-24-48(40)53(39-31-32-51-46(33-39)43-22-11-14-26-50(43)55-51)38-29-27-36(28-30-38)45-34-47-42-21-10-13-25-49(42)54(37-17-5-2-6-18-37)52(47)44-23-8-7-20-41(44)45/h1-34,42,49H/t42?,49-/m0/s1
InChIKeyYVNXRZVSQSTFNC-FIOQVTQDSA-N
XLogP14.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
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N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
N-[4-(3,4-diphenylphenyl)-2-phenylphenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155122803
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164
N-(2-phenylphenyl)-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-2-amine
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CID 90350979
N-dibenzothiophen-2-yl-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167396326
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167322828
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897

Frequently Asked Questions

What is the IUPAC name of N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine (CID 175613522) is N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine is C1=CC2c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccccc5-c5ccccc5)cc4)c4ccccc4c3N(c3ccccc3)[C@H]2C=C1.
What is the InChIKey of N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is YVNXRZVSQSTFNC-FIOQVTQDSA-N. The full InChI is InChI=1S/C52H36N2S/c1-3-15-35(16-4-1)40-19-9-12-24-48(40)53(39-31-32-51-46(33-39)43-22-11-14-26-50(43)55-51)38-29-27-36(28-30-38)45-34-47-42-21-10-13-25-49(42)54(37-17-5-2-6-18-37)52(47)44-23-8-7-20-41(44)45/h1-34,42,49H/t42?,49-/m0/s1.
What are the key properties of N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine?
N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 720.94 g/mol, XLogP of 14.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(10aS)-11-phenyl-6b,10a-dihydrobenzo[a]carbazol-5-yl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 175613522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).