4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine

C74H95N7S — CID 134292115

IUPAC4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine
SMILESCCCCC(C)(C)c1ccc(N(c2ccc(-c3c(N)c(N=S)c(-c4ccc(N(c5ccc(C(C)(C)CCCC)cc5)c5ccc(C(C)(C)CCCC)cc5)cc4)c4nn(CC(C)C)nc34)cc2)c2ccc(C(C)(C)CCCC)cc2)cc1
InChIInChI=1S/C74H95N7S/c1-15-19-47-71(7,8)55-27-39-61(40-28-55)80(62-41-29-56(30-42-62)72(9,10)48-20-16-2)59-35-23-53(24-36-59)65-67(75)68(78-82)66(70-69(65)76-79(77-70)51-52(5)6)54-25-37-60(38-26-54)81(63-43-31-57(32-44-63)73(11,12)49-21-17-3)64-45-33-58(34-46-64)74(13,14)50-22-18-4/h23-46,52H,15-22,47-51,75H2,1-14H3
InChIKeyNYMLVJCTZZZLIP-UHFFFAOYSA-N
MW1114.69 g/mol
LogP22.18
Rot. Bonds27

About 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine

4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine (PubChem CID 134292115) has the molecular formula C74H95N7S and a molecular weight of 1114.69 g/mol. Its IUPAC name is 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine.

Molecular Properties

Compound Name4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine
PubChem CID134292115
Molecular FormulaC74H95N7S
Molecular Weight1114.69 g/mol
Exact Mass1113.74
IUPAC Name4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine
SMILESCCCCC(C)(C)c1ccc(N(c2ccc(-c3c(N)c(N=S)c(-c4ccc(N(c5ccc(C(C)(C)CCCC)cc5)c5ccc(C(C)(C)CCCC)cc5)cc4)c4nn(CC(C)C)nc34)cc2)c2ccc(C(C)(C)CCCC)cc2)cc1
InChIInChI=1S/C74H95N7S/c1-15-19-47-71(7,8)55-27-39-61(40-28-55)80(62-41-29-56(30-42-62)72(9,10)48-20-16-2)59-35-23-53(24-36-59)65-67(75)68(78-82)66(70-69(65)76-79(77-70)51-52(5)6)54-25-37-60(38-26-54)81(63-43-31-57(32-44-63)73(11,12)49-21-17-3)64-45-33-58(34-46-64)74(13,14)50-22-18-4/h23-46,52H,15-22,47-51,75H2,1-14H3
InChIKeyNYMLVJCTZZZLIP-UHFFFAOYSA-N
XLogP22.18
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.69
LogP ≤ 522.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine?
The IUPAC name of 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine (CID 134292115) is 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine.
What is the SMILES notation for 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine?
The canonical SMILES for 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine is CCCCC(C)(C)c1ccc(N(c2ccc(-c3c(N)c(N=S)c(-c4ccc(N(c5ccc(C(C)(C)CCCC)cc5)c5ccc(C(C)(C)CCCC)cc5)cc4)c4nn(CC(C)C)nc34)cc2)c2ccc(C(C)(C)CCCC)cc2)cc1.
What is the InChIKey of 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine?
The InChIKey is NYMLVJCTZZZLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H95N7S/c1-15-19-47-71(7,8)55-27-39-61(40-28-55)80(62-41-29-56(30-42-62)72(9,10)48-20-16-2)59-35-23-53(24-36-59)65-67(75)68(78-82)66(70-69(65)76-79(77-70)51-52(5)6)54-25-37-60(38-26-54)81(63-43-31-57(32-44-63)73(11,12)49-21-17-3)64-45-33-58(34-46-64)74(13,14)50-22-18-4/h23-46,52H,15-22,47-51,75H2,1-14H3.
What are the key properties of 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine?
4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine has a molecular weight of 1114.69 g/mol, XLogP of 22.18, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine is sourced from PubChem (CID 134292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).