1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

C53H34N2S2 — CID 170062740

IUPAC1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc2c(c1)sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C53H34N2S2/c1-33-22-27-39-41-18-11-20-47(53(41)57-49(39)32-33)55(37-14-6-3-7-15-37)45-31-26-35-23-28-42-44(30-25-34-24-29-43(45)51(35)50(34)42)54(36-12-4-2-5-13-36)46-19-10-17-40-38-16-8-9-21-48(38)56-52(40)46/h2-32H,1H3
InChIKeyPVKXOXCQJSDEKS-UHFFFAOYSA-N
MW763.00 g/mol
LogP16.57
Rot. Bonds6

About 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 170062740) has the molecular formula C53H34N2S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID170062740
Molecular FormulaC53H34N2S2
Molecular Weight763.00 g/mol
Exact Mass762.22
IUPAC Name1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc2c(c1)sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C53H34N2S2/c1-33-22-27-39-41-18-11-20-47(53(41)57-49(39)32-33)55(37-14-6-3-7-15-37)45-31-26-35-23-28-42-44(30-25-34-24-29-43(45)51(35)50(34)42)54(36-12-4-2-5-13-36)46-19-10-17-40-38-16-8-9-21-48(38)56-52(40)46/h2-32H,1H3
InChIKeyPVKXOXCQJSDEKS-UHFFFAOYSA-N
XLogP16.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(3-methylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(4-phenylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-phenyl-N-pyren-1-yldibenzothiophen-4-amine
CID 165091303
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine
CID 147071506
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 170062740) is 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc2c(c1)sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12.
What is the InChIKey of 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is PVKXOXCQJSDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S2/c1-33-22-27-39-41-18-11-20-47(53(41)57-49(39)32-33)55(37-14-6-3-7-15-37)45-31-26-35-23-28-42-44(30-25-34-24-29-43(45)51(35)50(34)42)54(36-12-4-2-5-13-36)46-19-10-17-40-38-16-8-9-21-48(38)56-52(40)46/h2-32H,1H3.
What are the key properties of 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 763.00 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 170062740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).