N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine

C48H29ClN2S2 — CID 134275222

IUPACN-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
SMILESClc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C48H29ClN2S2/c49-31-25-30(26-35(27-31)50(32-13-3-1-4-14-32)34-23-24-38-37-18-8-11-21-43(37)52-45(38)28-34)40-29-41-36-17-7-10-20-42(36)51(33-15-5-2-6-16-33)47(41)46-39-19-9-12-22-44(39)53-48(40)46/h1-29H
InChIKeyXTDVLCCAVGGJFO-UHFFFAOYSA-N
MW733.36 g/mol
LogP15.31
Rot. Bonds5

About N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine

N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 134275222) has the molecular formula C48H29ClN2S2 and a molecular weight of 733.36 g/mol. Its IUPAC name is N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
PubChem CID134275222
Molecular FormulaC48H29ClN2S2
Molecular Weight733.36 g/mol
Exact Mass732.15
IUPAC NameN-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
SMILESClc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C48H29ClN2S2/c49-31-25-30(26-35(27-31)50(32-13-3-1-4-14-32)34-23-24-38-37-18-8-11-21-43(37)52-45(38)28-34)40-29-41-36-17-7-10-20-42(36)51(33-15-5-2-6-16-33)47(41)46-39-19-9-12-22-44(39)53-48(40)46/h1-29H
InChIKeyXTDVLCCAVGGJFO-UHFFFAOYSA-N
XLogP15.31
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.36
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
CID 134275304
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162465014
3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 142290551
5-[4-[dibenzothiophen-3-yl-(9-phenylcarbazol-2-yl)amino]naphthalen-1-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588764
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
6-N,18-N-di(dibenzothiophen-3-yl)-6-N,18-N,11,23-tetraphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(24),2(10),3(8),4,6,11,13,15(20),16,18,22-undecaene-6,18-diamine
CID 162475516
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine (CID 134275222) is N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine is Clc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is XTDVLCCAVGGJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29ClN2S2/c49-31-25-30(26-35(27-31)50(32-13-3-1-4-14-32)34-23-24-38-37-18-8-11-21-43(37)52-45(38)28-34)40-29-41-36-17-7-10-20-42(36)51(33-15-5-2-6-16-33)47(41)46-39-19-9-12-22-44(39)53-48(40)46/h1-29H.
What are the key properties of N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 733.36 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 134275222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).