N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine

C52H36N2S — CID 170041721

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)=CCC1
InChIInChI=1S/C52H36N2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-49-47(34-43)44-15-7-9-17-48(44)54(49)40-13-5-2-6-14-40)42-28-23-37(24-29-42)39-20-19-38-25-32-51-52(46(38)33-39)45-16-8-10-18-50(45)55-51/h2-3,5-34H,1,4H2
InChIKeyJPFNCFYXZSVZQX-UHFFFAOYSA-N
MW720.94 g/mol
LogP15.18
Rot. Bonds6

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine (PubChem CID 170041721) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
PubChem CID170041721
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)=CCC1
InChIInChI=1S/C52H36N2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-49-47(34-43)44-15-7-9-17-48(44)54(49)40-13-5-2-6-14-40)42-28-23-37(24-29-42)39-20-19-38-25-32-51-52(46(38)33-39)45-16-8-10-18-50(45)55-51/h2-3,5-34H,1,4H2
InChIKeyJPFNCFYXZSVZQX-UHFFFAOYSA-N
XLogP15.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
6-cyclohexa-1,5-dien-1-yl-N-dibenzothiophen-2-yl-N,9-diphenylcarbazol-4-amine
CID 90377526
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042092
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-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166958703
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N-(9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)-N,9-diphenylcarbazol-3-amine
CID 162475527
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-3-amine
CID 170041506
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167277542
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454247
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine (CID 170041721) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine is C1=CC(c2ccc(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine?
The InChIKey is JPFNCFYXZSVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-49-47(34-43)44-15-7-9-17-48(44)54(49)40-13-5-2-6-14-40)42-28-23-37(24-29-42)39-20-19-38-25-32-51-52(46(38)33-39)45-16-8-10-18-50(45)55-51/h2-3,5-34H,1,4H2.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine has a molecular weight of 720.94 g/mol, XLogP of 15.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine is sourced from PubChem (CID 170041721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).