1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

C81H60N2 — CID 139540997

IUPAC1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(N(c2ccc(-c3ccccc3)cc2C)C2C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C81H60N2/c1-55-49-63(59-25-11-5-12-26-59)40-47-79(55)82(67-42-35-61(36-43-67)57-21-7-3-8-22-57)69-51-66(65-39-46-74-73-31-17-20-34-77(73)81(78(74)53-65)75-32-18-15-29-71(75)72-30-16-19-33-76(72)81)52-70(54-69)83(68-44-37-62(38-45-68)58-23-9-4-10-24-58)80-48-41-64(50-56(80)2)60-27-13-6-14-28-60/h3-44,46-54,68H,45H2,1-2H3
InChIKeyJWTBGNSTNZUFTL-UHFFFAOYSA-N
MW1061.39 g/mol
LogP21.33
Rot. Bonds11

About 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (PubChem CID 139540997) has the molecular formula C81H60N2 and a molecular weight of 1061.39 g/mol. Its IUPAC name is 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
PubChem CID139540997
Molecular FormulaC81H60N2
Molecular Weight1061.39 g/mol
Exact Mass1060.48
IUPAC Name1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(N(c2ccc(-c3ccccc3)cc2C)C2C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C81H60N2/c1-55-49-63(59-25-11-5-12-26-59)40-47-79(55)82(67-42-35-61(36-43-67)57-21-7-3-8-22-57)69-51-66(65-39-46-74-73-31-17-20-34-77(73)81(78(74)53-65)75-32-18-15-29-71(75)72-30-16-19-33-76(72)81)52-70(54-69)83(68-44-37-62(38-45-68)58-23-9-4-10-24-58)80-48-41-64(50-56(80)2)60-27-13-6-14-28-60/h3-44,46-54,68H,45H2,1-2H3
InChIKeyJWTBGNSTNZUFTL-UHFFFAOYSA-N
XLogP21.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.39
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
N,N-bis(2-methyl-4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(3,5-diphenylphenyl)-3,5-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline;N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(3-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 159582933
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 134504581
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
N-(2-methyl-4-phenylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381269
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-[4-(2-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-amine
CID 138582742
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-9,9-dimethyl-N-[2-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylphenyl]fluoren-2-amine
CID 142481137
1-N,1-N,3-N,3-N-tetraphenyl-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 144781112
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine
CID 145021150
6-N-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]cyclohexa-2,4-dien-1-yl]-1-N-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]-1-N,6-N-diphenyl-3a,10b-dihydropyrene-1,6-diamine
CID 138667160
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (CID 139540997) is 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is Cc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(N(c2ccc(-c3ccccc3)cc2C)C2C=CC(c3ccccc3)=CC2)c1.
What is the InChIKey of 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The InChIKey is JWTBGNSTNZUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60N2/c1-55-49-63(59-25-11-5-12-26-59)40-47-79(55)82(67-42-35-61(36-43-67)57-21-7-3-8-22-57)69-51-66(65-39-46-74-73-31-17-20-34-77(73)81(78(74)53-65)75-32-18-15-29-71(75)72-30-16-19-33-76(72)81)52-70(54-69)83(68-44-37-62(38-45-68)58-23-9-4-10-24-58)80-48-41-64(50-56(80)2)60-27-13-6-14-28-60/h3-44,46-54,68H,45H2,1-2H3.
What are the key properties of 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine has a molecular weight of 1061.39 g/mol, XLogP of 21.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 139540997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).