N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

C46H29NS — CID 167182788

IUPACN-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)cc2)c2ccc3sc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-24-27-44-43(29-38)42-26-20-32-9-5-7-13-41(32)46(42)48-44)37-22-18-30(19-23-37)34-21-25-40-35(28-34)17-16-33-15-14-31-8-4-6-12-39(31)45(33)40/h1-29H
InChIKeyNIQPPAITZDIJCH-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 167182788) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
PubChem CID167182788
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)cc2)c2ccc3sc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-24-27-44-43(29-38)42-26-20-32-9-5-7-13-41(32)46(42)48-44)37-22-18-30(19-23-37)34-21-25-40-35(28-34)17-16-33-15-14-31-8-4-6-12-39(31)45(33)40/h1-29H
InChIKeyNIQPPAITZDIJCH-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
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-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
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-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
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-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
CID 163968584
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (CID 167182788) is N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine is c1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)cc2)c2ccc3sc4c5ccccc5ccc4c3c2)cc1.
What is the InChIKey of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is NIQPPAITZDIJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-24-27-44-43(29-38)42-26-20-32-9-5-7-13-41(32)46(42)48-44)37-22-18-30(19-23-37)34-21-25-40-35(28-34)17-16-33-15-14-31-8-4-6-12-39(31)45(33)40/h1-29H.
What are the key properties of N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 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-phenylnaphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 167182788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).