N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline

C81H76N2 — CID 89363769

IUPACN-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4CC5C6CCCCC6C(c6ccc(-c7ccc(N(c8ccccc8)c8ccc(C=C(c9ccccc9)c9ccccc9)cc8)cc7)cc6)CC5C5CCCCC45)cc3)cc2)cc1
InChIInChI=1S/C81H76N2/c1-57-30-46-69(47-31-57)82(67-22-10-4-11-23-67)71-50-42-61(43-51-71)59-34-38-65(39-35-59)78-55-80-76-29-17-15-27-74(76)79(56-81(80)75-28-16-14-26-73(75)78)66-40-36-60(37-41-66)62-44-52-72(53-45-62)83(68-24-12-5-13-25-68)70-48-32-58(33-49-70)54-77(63-18-6-2-7-19-63)64-20-8-3-9-21-64/h2-13,18-25,30-54,73-76,78-81H,14-17,26-29,55-56H2,1H3
InChIKeyFWEHOCFDFQKPOM-UHFFFAOYSA-N
MW1077.51 g/mol
LogP22.38
Rot. Bonds13

About N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 89363769) has the molecular formula C81H76N2 and a molecular weight of 1077.51 g/mol. Its IUPAC name is N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline
PubChem CID89363769
Molecular FormulaC81H76N2
Molecular Weight1077.51 g/mol
Exact Mass1076.60
IUPAC NameN-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4CC5C6CCCCC6C(c6ccc(-c7ccc(N(c8ccccc8)c8ccc(C=C(c9ccccc9)c9ccccc9)cc8)cc7)cc6)CC5C5CCCCC45)cc3)cc2)cc1
InChIInChI=1S/C81H76N2/c1-57-30-46-69(47-31-57)82(67-22-10-4-11-23-67)71-50-42-61(43-51-71)59-34-38-65(39-35-59)78-55-80-76-29-17-15-27-74(76)79(56-81(80)75-28-16-14-26-73(75)78)66-40-36-60(37-41-66)62-44-52-72(53-45-62)83(68-24-12-5-13-25-68)70-48-32-58(33-49-70)54-77(63-18-6-2-7-19-63)64-20-8-3-9-21-64/h2-13,18-25,30-54,73-76,78-81H,14-17,26-29,55-56H2,1H3
InChIKeyFWEHOCFDFQKPOM-UHFFFAOYSA-N
XLogP22.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.51
LogP ≤ 522.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The IUPAC name of N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline (CID 89363769) is N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4CC5C6CCCCC6C(c6ccc(-c7ccc(N(c8ccccc8)c8ccc(C=C(c9ccccc9)c9ccccc9)cc8)cc7)cc6)CC5C5CCCCC45)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The InChIKey is FWEHOCFDFQKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H76N2/c1-57-30-46-69(47-31-57)82(67-22-10-4-11-23-67)71-50-42-61(43-51-71)59-34-38-65(39-35-59)78-55-80-76-29-17-15-27-74(76)79(56-81(80)75-28-16-14-26-73(75)78)66-40-36-60(37-41-66)62-44-52-72(53-45-62)83(68-24-12-5-13-25-68)70-48-32-58(33-49-70)54-77(63-18-6-2-7-19-63)64-20-8-3-9-21-64/h2-13,18-25,30-54,73-76,78-81H,14-17,26-29,55-56H2,1H3.
What are the key properties of N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline?
N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 1077.51 g/mol, XLogP of 22.38, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[12-[4-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]phenyl]-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-6-yl]phenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 89363769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).