N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

C40H25NS — CID 167182873

IUPACN-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(N(c2ccc3sc4c5ccccc5ccc4c3c2)c2cccc3c2ccc2ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(30-21-24-38-36(25-30)35-23-19-27-10-5-7-14-32(27)40(35)42-38)37-16-8-15-34-33(37)22-20-28-18-17-26-9-4-6-13-31(26)39(28)34/h1-25H
InChIKeyFSXMWWUREKYVPA-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 167182873) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
PubChem CID167182873
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(N(c2ccc3sc4c5ccccc5ccc4c3c2)c2cccc3c2ccc2ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(30-21-24-38-36(25-30)35-23-19-27-10-5-7-14-32(27)40(35)42-38)37-16-8-15-34-33(37)22-20-28-18-17-26-9-4-6-13-31(26)39(28)34/h1-25H
InChIKeyFSXMWWUREKYVPA-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
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-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167184240
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169285320
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167183460
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260048

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (CID 167182873) is N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine is c1ccc(N(c2ccc3sc4c5ccccc5ccc4c3c2)c2cccc3c2ccc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is FSXMWWUREKYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(30-21-24-38-36(25-30)35-23-19-27-10-5-7-14-32(27)40(35)42-38)37-16-8-15-34-33(37)22-20-28-18-17-26-9-4-6-13-31(26)39(28)34/h1-25H.
What are the key properties of N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 167182873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).