N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine

C52H33NS — CID 167183314

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5c(cc4c3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-10-34(11-3-1)35-20-25-41(26-21-35)53(43-29-24-38-31-49-46-15-8-9-17-50(46)54-51(49)33-40(38)30-43)42-27-22-37(23-28-42)48-32-39-19-18-36-12-4-5-13-44(36)52(39)47-16-7-6-14-45(47)48/h1-33H
InChIKeyHHTZIQAYQSOUJR-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (PubChem CID 167183314) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
PubChem CID167183314
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5c(cc4c3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-10-34(11-3-1)35-20-25-41(26-21-35)53(43-29-24-38-31-49-46-15-8-9-17-50(46)54-51(49)33-40(38)30-43)42-27-22-37(23-28-42)48-32-39-19-18-36-12-4-5-13-44(36)52(39)47-16-7-6-14-45(47)48/h1-33H
InChIKeyHHTZIQAYQSOUJR-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 135277605
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177100618
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (CID 167183314) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5c(cc4c3)sc3ccccc35)cc2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The InChIKey is HHTZIQAYQSOUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-10-34(11-3-1)35-20-25-41(26-21-35)53(43-29-24-38-31-49-46-15-8-9-17-50(46)54-51(49)33-40(38)30-43)42-27-22-37(23-28-42)48-32-39-19-18-36-12-4-5-13-44(36)52(39)47-16-7-6-14-45(47)48/h1-33H.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 167183314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).