8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine

C67H55N3S2 — CID 23594519

IUPAC8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5sc6ccc(N(c7ccc(C)cc7C)c7ccc(C)cc7C)cc6c5c4)cc3)cc2)c2ccc3sc4ccc(C)cc4c3c2)cc1
InChIInChI=1S/C67H55N3S2/c1-42-8-19-51(20-9-42)68(55-27-33-65-59(39-55)58-38-46(5)14-32-64(58)71-65)53-23-15-49(16-24-53)50-17-25-54(26-18-50)69(52-21-10-43(2)11-22-52)56-28-34-66-60(40-56)61-41-57(29-35-67(61)72-66)70(62-30-12-44(3)36-47(62)6)63-31-13-45(4)37-48(63)7/h8-41H,1-7H3
InChIKeyVXFAXGMDXRATOR-UHFFFAOYSA-N
MW966.33 g/mol
LogP20.66
Rot. Bonds10

About 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine

8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine (PubChem CID 23594519) has the molecular formula C67H55N3S2 and a molecular weight of 966.33 g/mol. Its IUPAC name is 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
PubChem CID23594519
Molecular FormulaC67H55N3S2
Molecular Weight966.33 g/mol
Exact Mass965.38
IUPAC Name8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5sc6ccc(N(c7ccc(C)cc7C)c7ccc(C)cc7C)cc6c5c4)cc3)cc2)c2ccc3sc4ccc(C)cc4c3c2)cc1
InChIInChI=1S/C67H55N3S2/c1-42-8-19-51(20-9-42)68(55-27-33-65-59(39-55)58-38-46(5)14-32-64(58)71-65)53-23-15-49(16-24-53)50-17-25-54(26-18-50)69(52-21-10-43(2)11-22-52)56-28-34-66-60(40-56)61-41-57(29-35-67(61)72-66)70(62-30-12-44(3)36-47(62)6)63-31-13-45(4)37-48(63)7/h8-41H,1-7H3
InChIKeyVXFAXGMDXRATOR-UHFFFAOYSA-N
XLogP20.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.33
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine?
The IUPAC name of 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine (CID 23594519) is 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine.
What is the SMILES notation for 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine?
The canonical SMILES for 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5sc6ccc(N(c7ccc(C)cc7C)c7ccc(C)cc7C)cc6c5c4)cc3)cc2)c2ccc3sc4ccc(C)cc4c3c2)cc1.
What is the InChIKey of 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine?
The InChIKey is VXFAXGMDXRATOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55N3S2/c1-42-8-19-51(20-9-42)68(55-27-33-65-59(39-55)58-38-46(5)14-32-64(58)71-65)53-23-15-49(16-24-53)50-17-25-54(26-18-50)69(52-21-10-43(2)11-22-52)56-28-34-66-60(40-56)61-41-57(29-35-67(61)72-66)70(62-30-12-44(3)36-47(62)6)63-31-13-45(4)37-48(63)7/h8-41H,1-7H3.
What are the key properties of 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine?
8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine has a molecular weight of 966.33 g/mol, XLogP of 20.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine is sourced from PubChem (CID 23594519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).