N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine

C40H25NS — CID 167182764

IUPACN-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5ccccc5c43)c2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-10-30(11-3-1)41(32-20-22-36-38(25-32)42-37-23-18-27-9-5-7-13-34(27)40(36)37)31-19-21-35-29(24-31)17-16-28-15-14-26-8-4-6-12-33(26)39(28)35/h1-25H
InChIKeyYNHKJUUJACQJKJ-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine

N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine (PubChem CID 167182764) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
PubChem CID167182764
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5ccccc5c43)c2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-10-30(11-3-1)41(32-20-22-36-38(25-32)42-37-23-18-27-9-5-7-13-34(27)40(36)37)31-19-21-35-29(24-31)17-16-28-15-14-26-8-4-6-12-33(26)39(28)35/h1-25H
InChIKeyYNHKJUUJACQJKJ-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-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-(4-fluorophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 90263557
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
6-N,6-N,20-N,20-N-tetraphenyl-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 163713903
4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
CID 90266675
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N,N-diphenyl-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 164721551

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The IUPAC name of N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine (CID 167182764) is N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine.
What is the SMILES notation for N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The canonical SMILES for N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine is c1ccc(N(c2ccc3c(ccc4ccc5ccccc5c43)c2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The InChIKey is YNHKJUUJACQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-10-30(11-3-1)41(32-20-22-36-38(25-32)42-37-23-18-27-9-5-7-13-34(27)40(36)37)31-19-21-35-29(24-31)17-16-28-15-14-26-8-4-6-12-33(26)39(28)35/h1-25H.
What are the key properties of N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-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-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine is sourced from PubChem (CID 167182764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).