1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine

C52H37N3S — CID 162473451

IUPAC1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccccc4)ccc(N(c4ccccc4)c4ccc5ccccc5c4)c23)cc1
InChIInChI=1S/C52H37N3S/c1-6-20-40(21-7-1)53(41-22-8-2-9-23-41)46-32-33-47-50(37-46)56-52-49(54(42-24-10-3-11-25-42)43-26-12-4-13-27-43)35-34-48(51(47)52)55(44-28-14-5-15-29-44)45-31-30-38-18-16-17-19-39(38)36-45/h1-37H
InChIKeyAHNXMHRKTONDQG-UHFFFAOYSA-N
MW735.96 g/mol
LogP15.62
Rot. Bonds9

About 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine

1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine (PubChem CID 162473451) has the molecular formula C52H37N3S and a molecular weight of 735.96 g/mol. Its IUPAC name is 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine.

Molecular Properties

Compound Name1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
PubChem CID162473451
Molecular FormulaC52H37N3S
Molecular Weight735.96 g/mol
Exact Mass735.27
IUPAC Name1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccccc4)ccc(N(c4ccccc4)c4ccc5ccccc5c4)c23)cc1
InChIInChI=1S/C52H37N3S/c1-6-20-40(21-7-1)53(41-22-8-2-9-23-41)46-32-33-47-50(37-46)56-52-49(54(42-24-10-3-11-25-42)43-26-12-4-13-27-43)35-34-48(51(47)52)55(44-28-14-5-15-29-44)45-31-30-38-18-16-17-19-39(38)36-45/h1-37H
InChIKeyAHNXMHRKTONDQG-UHFFFAOYSA-N
XLogP15.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-21-thiapentacyclo[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 121259996
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
4-N-naphthalen-2-yl-1-N,1-N-diphenyl-4-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,4-diamine
CID 163681743
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
10-N,14-N-dinaphthalen-2-yl-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 90263885
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
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
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-1-phenyldibenzothiophen-4-amine
CID 171434505
N-(4-naphthalen-2-ylphenyl)-1-phenyl-N-[3-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 175615775

Frequently Asked Questions

What is the IUPAC name of 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine?
The IUPAC name of 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine (CID 162473451) is 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine.
What is the SMILES notation for 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine?
The canonical SMILES for 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c(N(c4ccccc4)c4ccccc4)ccc(N(c4ccccc4)c4ccc5ccccc5c4)c23)cc1.
What is the InChIKey of 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine?
The InChIKey is AHNXMHRKTONDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3S/c1-6-20-40(21-7-1)53(41-22-8-2-9-23-41)46-32-33-47-50(37-46)56-52-49(54(42-24-10-3-11-25-42)43-26-12-4-13-27-43)35-34-48(51(47)52)55(44-28-14-5-15-29-44)45-31-30-38-18-16-17-19-39(38)36-45/h1-37H.
What are the key properties of 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine?
1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine has a molecular weight of 735.96 g/mol, XLogP of 15.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine is sourced from PubChem (CID 162473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).