N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine

C46H29NS — CID 167183532

IUPACN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-23-36(24-21-31)47(37-25-22-33-27-42-40-15-8-9-17-44(40)48-45(42)29-35(33)26-37)43-28-34-19-18-32-12-4-5-13-38(32)46(34)41-16-7-6-14-39(41)43/h1-29H
InChIKeyBPXNNFUKQGDTOU-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine

N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (PubChem CID 167183532) 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[3,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
PubChem CID167183532
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-23-36(24-21-31)47(37-25-22-33-27-42-40-15-8-9-17-44(40)48-45(42)29-35(33)26-37)43-28-34-19-18-32-12-4-5-13-38(32)46(34)41-16-7-6-14-39(41)43/h1-29H
InChIKeyBPXNNFUKQGDTOU-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[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
CID 170140707
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 167184540
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-[4-[3-[4-[3-(N-benzo[c]phenanthren-5-yl-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 170226506
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (CID 167183532) is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3cc4ccc5ccccc5c4c4ccccc34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The InChIKey is BPXNNFUKQGDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-23-36(24-21-31)47(37-25-22-33-27-42-40-15-8-9-17-44(40)48-45(42)29-35(33)26-37)43-28-34-19-18-32-12-4-5-13-38(32)46(34)41-16-7-6-14-39(41)43/h1-29H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 167183532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).