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

C46H29NS — CID 167184254

IUPACN-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESc1ccc(-c2ccc(N(c3cc4sc5ccccc5c4c4ccccc34)c3cccc4ccc5ccc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-25-27-35(28-26-31)47(41-29-43-46(38-17-7-6-16-37(38)41)39-18-8-9-20-42(39)48-43)40-19-10-14-33-23-24-34-22-21-32-13-4-5-15-36(32)44(34)45(33)40/h1-29H
InChIKeyOFUFLRACZULEFQ-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

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

N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine (PubChem CID 167184254) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
PubChem CID167184254
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESc1ccc(-c2ccc(N(c3cc4sc5ccccc5c4c4ccccc34)c3cccc4ccc5ccc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-25-27-35(28-26-31)47(41-29-43-46(38-17-7-6-16-37(38)41)39-18-8-9-20-42(39)48-43)40-19-10-14-33-23-24-34-22-21-32-13-4-5-15-36(32)44(34)45(33)40/h1-29H
InChIKeyOFUFLRACZULEFQ-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-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
CID 170140698
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 118616866
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
2-dibenzothiophen-1-yl-N-(2-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167325878

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The IUPAC name of N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine (CID 167184254) is N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine.
What is the SMILES notation for N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The canonical SMILES for N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine is c1ccc(-c2ccc(N(c3cc4sc5ccccc5c4c4ccccc34)c3cccc4ccc5ccc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The InChIKey is OFUFLRACZULEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-11-30(12-3-1)31-25-27-35(28-26-31)47(41-29-43-46(38-17-7-6-16-37(38)41)39-18-8-9-20-42(39)48-43)40-19-10-14-33-23-24-34-22-21-32-13-4-5-15-36(32)44(34)45(33)40/h1-29H.
What are the key properties of N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-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-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine is sourced from PubChem (CID 167184254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).