N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine

C35H23NOS — CID 90263564

IUPACN-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
SMILESCc1ccc(N(c2ccc3c(c2)sc2ccc4ccccc4c23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C35H23NOS/c1-22-13-16-24(17-14-22)36(30-11-6-10-28-27-9-4-5-12-31(27)37-35(28)30)25-18-19-29-33(21-25)38-32-20-15-23-7-2-3-8-26(23)34(29)32/h2-21H,1H3
InChIKeyRGGNQVSNPXBWFE-UHFFFAOYSA-N
MW505.64 g/mol
LogP10.89
Rot. Bonds3

About N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine

N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine (PubChem CID 90263564) has the molecular formula C35H23NOS and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
PubChem CID90263564
Molecular FormulaC35H23NOS
Molecular Weight505.64 g/mol
Exact Mass505.15
IUPAC NameN-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
SMILESCc1ccc(N(c2ccc3c(c2)sc2ccc4ccccc4c23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C35H23NOS/c1-22-13-16-24(17-14-22)36(30-11-6-10-28-27-9-4-5-12-31(27)37-35(28)30)25-18-19-29-33(21-25)38-32-20-15-23-7-2-3-8-26(23)34(29)32/h2-21H,1H3
InChIKeyRGGNQVSNPXBWFE-UHFFFAOYSA-N
XLogP10.89
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-4-amine
CID 170040170
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397
N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
CID 154600225
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494248
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167182773
N,N-dinaphthalen-1-ylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170272731
N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzothiol-9-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 165019538
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 165040443
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-21-oxapentacyclo[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 121260388
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-18-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 159109938

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine?
The IUPAC name of N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine (CID 90263564) is N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine?
The canonical SMILES for N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine is Cc1ccc(N(c2ccc3c(c2)sc2ccc4ccccc4c23)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine?
The InChIKey is RGGNQVSNPXBWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23NOS/c1-22-13-16-24(17-14-22)36(30-11-6-10-28-27-9-4-5-12-31(27)37-35(28)30)25-18-19-29-33(21-25)38-32-20-15-23-7-2-3-8-26(23)34(29)32/h2-21H,1H3.
What are the key properties of N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine?
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine has a molecular weight of 505.64 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine is sourced from PubChem (CID 90263564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).