N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine

C50H30N2S2 — CID 165018237

IUPACN-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine
SMILESc1ccc(-n2c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6cc7ccccc7cc6c45)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C50H30N2S2/c1-2-14-34(15-3-1)52-44-29-35(22-25-38(44)41-24-21-31-11-6-7-16-37(31)50(41)52)51(36-23-26-40-39-17-8-9-19-45(39)53-48(40)30-36)43-18-10-20-46-49(43)42-27-32-12-4-5-13-33(32)28-47(42)54-46/h1-30H
InChIKeyKTMHEJZOZZRTEV-UHFFFAOYSA-N
MW722.94 g/mol
LogP15.30
Rot. Bonds4

About N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine

N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine (PubChem CID 165018237) has the molecular formula C50H30N2S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine
PubChem CID165018237
Molecular FormulaC50H30N2S2
Molecular Weight722.94 g/mol
Exact Mass722.19
IUPAC NameN-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine
SMILESc1ccc(-n2c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6cc7ccccc7cc6c45)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C50H30N2S2/c1-2-14-34(15-3-1)52-44-29-35(22-25-38(44)41-24-21-31-11-6-7-16-37(31)50(41)52)51(36-23-26-40-39-17-8-9-19-45(39)53-48(40)30-36)43-18-10-20-46-49(43)42-27-32-12-4-5-13-33(32)28-47(42)54-46/h1-30H
InChIKeyKTMHEJZOZZRTEV-UHFFFAOYSA-N
XLogP15.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-8-amine
CID 166997186
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846
N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 170138393
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
N-dibenzothiophen-2-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847901
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 168781429
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782012
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781351

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine (CID 165018237) is N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine is c1ccc(-n2c3cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6cc7ccccc7cc6c45)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine?
The InChIKey is KTMHEJZOZZRTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S2/c1-2-14-34(15-3-1)52-44-29-35(22-25-38(44)41-24-21-31-11-6-7-16-37(31)50(41)52)51(36-23-26-40-39-17-8-9-19-45(39)53-48(40)30-36)43-18-10-20-46-49(43)42-27-32-12-4-5-13-33(32)28-47(42)54-46/h1-30H.
What are the key properties of N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine?
N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine has a molecular weight of 722.94 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-naphtho[2,3-b][1]benzothiol-1-yl-11-phenylbenzo[a]carbazol-9-amine is sourced from PubChem (CID 165018237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).