N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine

C49H34N2S2 — CID 137469119

IUPACN-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
SMILESC1=CC=C(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7ccc(N(c8ccccc8)c8ccccc8)cc7c6c5)cc4c3c2)CC=C1
InChIInChI=1S/C49H34N2S2/c1-2-7-15-36(14-6-1)50(37-16-8-3-9-17-37)40-24-28-48-44(32-40)42-30-34(22-26-46(42)52-48)35-23-27-47-43(31-35)45-33-41(25-29-49(45)53-47)51(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h1-14,16-33H,15H2
InChIKeyAWGHKRPNKOHSGJ-UHFFFAOYSA-N
MW714.96 g/mol
LogP15.10
Rot. Bonds7

About N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine

N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine (PubChem CID 137469119) has the molecular formula C49H34N2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
PubChem CID137469119
Molecular FormulaC49H34N2S2
Molecular Weight714.96 g/mol
Exact Mass714.22
IUPAC NameN-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
SMILESC1=CC=C(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7ccc(N(c8ccccc8)c8ccccc8)cc7c6c5)cc4c3c2)CC=C1
InChIInChI=1S/C49H34N2S2/c1-2-7-15-36(14-6-1)50(37-16-8-3-9-17-37)40-24-28-48-44(32-40)42-30-34(22-26-46(42)52-48)35-23-27-47-43(31-35)45-33-41(25-29-49(45)53-47)51(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h1-14,16-33H,15H2
InChIKeyAWGHKRPNKOHSGJ-UHFFFAOYSA-N
XLogP15.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 142961371
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984

Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine?
The IUPAC name of N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine (CID 137469119) is N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine.
What is the SMILES notation for N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine?
The canonical SMILES for N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine is C1=CC=C(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7ccc(N(c8ccccc8)c8ccccc8)cc7c6c5)cc4c3c2)CC=C1.
What is the InChIKey of N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine?
The InChIKey is AWGHKRPNKOHSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S2/c1-2-7-15-36(14-6-1)50(37-16-8-3-9-17-37)40-24-28-48-44(32-40)42-30-34(22-26-46(42)52-48)35-23-27-47-43(31-35)45-33-41(25-29-49(45)53-47)51(38-18-10-4-11-19-38)39-20-12-5-13-21-39/h1-14,16-33H,15H2.
What are the key properties of N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine?
N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine has a molecular weight of 714.96 g/mol, XLogP of 15.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine is sourced from PubChem (CID 137469119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).