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

C53H34N2S2 — CID 135192257

IUPAC6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1cccc2c1sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C53H34N2S2/c1-33-13-10-19-40-41-21-12-23-47(53(41)57-51(33)40)55(37-16-6-3-7-17-37)45-32-28-35-25-29-42-44(31-27-34-26-30-43(45)50(35)49(34)42)54(36-14-4-2-5-15-36)46-22-11-20-39-38-18-8-9-24-48(38)56-52(39)46/h2-32H,1H3
InChIKeyMJJHTZZJVOCULW-UHFFFAOYSA-N
MW763.00 g/mol
LogP16.57
Rot. Bonds6

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

6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 135192257) has the molecular formula C53H34N2S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID135192257
Molecular FormulaC53H34N2S2
Molecular Weight763.00 g/mol
Exact Mass762.22
IUPAC Name6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1cccc2c1sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12
InChIInChI=1S/C53H34N2S2/c1-33-13-10-19-40-41-21-12-23-47(53(41)57-51(33)40)55(37-16-6-3-7-17-37)45-32-28-35-25-29-42-44(31-27-34-26-30-43(45)50(35)49(34)42)54(36-14-4-2-5-15-36)46-22-11-20-39-38-18-8-9-24-48(38)56-52(39)46/h2-32H,1H3
InChIKeyMJJHTZZJVOCULW-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

1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
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
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
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-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405

Frequently Asked Questions

What is the IUPAC name of 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 135192257) is 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cccc2c1sc1c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc6ccc3c4c65)cccc12.
What is the InChIKey of 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is MJJHTZZJVOCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S2/c1-33-13-10-19-40-41-21-12-23-47(53(41)57-51(33)40)55(37-16-6-3-7-17-37)45-32-28-35-25-29-42-44(31-27-34-26-30-43(45)50(35)49(34)42)54(36-14-4-2-5-15-36)46-22-11-20-39-38-18-8-9-24-48(38)56-52(39)46/h2-32H,1H3.
What are the key properties of 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
6-N-dibenzothiophen-4-yl-1-N-(6-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 6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 135192257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).