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

C52H33NS — CID 167183498

IUPACN-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)c3ccc4ccc5c6ccccc6sc5c4c3)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-8-34(9-3-1)35-18-25-42(26-19-35)53(44-29-22-38-23-31-48-47-12-6-7-13-50(47)54-52(48)49(38)33-44)43-27-20-36(21-28-43)40-24-30-46-41(32-40)17-16-39-15-14-37-10-4-5-11-45(37)51(39)46/h1-33H
InChIKeyVSFVAAQYILVIJW-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

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

N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine (PubChem CID 167183498) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
PubChem CID167183498
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)c3ccc4ccc5c6ccccc6sc5c4c3)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-8-34(9-3-1)35-18-25-42(26-19-35)53(44-29-22-38-23-31-48-47-12-6-7-13-50(47)54-52(48)49(38)33-44)43-27-20-36(21-28-43)40-24-30-46-41(32-40)17-16-39-15-14-37-10-4-5-11-45(37)51(39)46/h1-33H
InChIKeyVSFVAAQYILVIJW-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[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
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-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-[3-(5-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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The IUPAC name of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine (CID 167183498) is N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The canonical SMILES for N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)c3ccc4ccc5c6ccccc6sc5c4c3)cc2)cc1.
What is the InChIKey of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The InChIKey is VSFVAAQYILVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-8-34(9-3-1)35-18-25-42(26-19-35)53(44-29-22-38-23-31-48-47-12-6-7-13-50(47)54-52(48)49(38)33-44)43-27-20-36(21-28-43)40-24-30-46-41(32-40)17-16-39-15-14-37-10-4-5-11-45(37)51(39)46/h1-33H.
What are the key properties of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-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[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine is sourced from PubChem (CID 167183498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).