N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

C46H29NS — CID 167183536

IUPACN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3cccc4cc5c(cc34)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-23-25-35(26-24-31)47(42-19-10-14-33-27-41-38-17-8-9-20-44(38)48-45(41)29-40(33)42)43-28-34-22-21-32-13-4-5-15-36(32)46(34)39-18-7-6-16-37(39)43/h1-29H
InChIKeyCKFHCRKEKMXRSN-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (PubChem CID 167183536) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
PubChem CID167183536
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3cccc4cc5c(cc34)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-23-25-35(26-24-31)47(42-19-10-14-33-27-41-38-17-8-9-20-44(38)48-45(41)29-40(33)42)43-28-34-22-21-32-13-4-5-15-36(32)46(34)39-18-7-6-16-37(39)43/h1-29H
InChIKeyCKFHCRKEKMXRSN-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438
N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
CID 170140698
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 167184254
N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 167184540
1-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 156522856
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (CID 167183536) is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is c1ccc(-c2ccc(N(c3cccc4cc5c(cc34)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The InChIKey is CKFHCRKEKMXRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-23-25-35(26-24-31)47(42-19-10-14-33-27-41-38-17-8-9-20-44(38)48-45(41)29-40(33)42)43-28-34-22-21-32-13-4-5-15-36(32)46(34)39-18-7-6-16-37(39)43/h1-29H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is sourced from PubChem (CID 167183536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).