N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine

C50H32N2S — CID 88898950

IUPACN-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C50H32N2S/c1-2-13-36(14-3-1)52-46-20-10-8-18-42(46)44-30-34(24-28-47(44)52)33-22-25-37(26-23-33)51(38-27-29-50-45(32-38)43-19-9-11-21-49(43)53-50)48-31-35-12-4-5-15-39(35)40-16-6-7-17-41(40)48/h1-32H
InChIKeyISDLEWQQUHNDFY-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.59
Rot. Bonds5

About N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine

N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 88898950) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
PubChem CID88898950
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC NameN-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C50H32N2S/c1-2-13-36(14-3-1)52-46-20-10-8-18-42(46)44-30-34(24-28-47(44)52)33-22-25-37(26-23-33)51(38-27-29-50-45(32-38)43-19-9-11-21-49(43)53-50)48-31-35-12-4-5-15-39(35)40-16-6-7-17-41(40)48/h1-32H
InChIKeyISDLEWQQUHNDFY-UHFFFAOYSA-N
XLogP14.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 59470040
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N-[3-(4-carbazol-9-ylphenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-2-amine
CID 163770597
3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 147950508
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N,N-di(dibenzothiophen-2-yl)-2-(9-phenylcarbazol-3-yl)dibenzothiophen-4-amine
CID 122462963
6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834
N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-N-naphthalen-1-yltriphenylen-2-amine
CID 90321241
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
CID 163572862

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine (CID 88898950) is N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6sc7ccccc7c6c5)c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1.
What is the InChIKey of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is ISDLEWQQUHNDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-2-13-36(14-3-1)52-46-20-10-8-18-42(46)44-30-34(24-28-47(44)52)33-22-25-37(26-23-33)51(38-27-29-50-45(32-38)43-19-9-11-21-49(43)53-50)48-31-35-12-4-5-15-39(35)40-16-6-7-17-41(40)48/h1-32H.
What are the key properties of N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 692.89 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 88898950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).