1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine

C69H50N2 — CID 137469004

IUPAC1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine
SMILESC1=CCC2=C(C(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(C4=CCC=C(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)cc3)=C1)C1(c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C69H50N2/c1-4-19-49(20-5-1)52-25-18-26-55(40-35-52)70(56-41-36-53(37-42-56)50-21-6-2-7-22-50)57-45-47-59(48-46-57)71(58-43-38-54(39-44-58)51-23-8-3-9-24-51)67-34-17-13-30-63-62-29-12-16-33-66(62)69(68(63)67)64-31-14-10-27-60(64)61-28-11-15-32-65(61)69/h1-17,19-29,31-48H,18,30H2
InChIKeyDTEWIIHIDNPSNW-UHFFFAOYSA-N
MW907.17 g/mol
LogP17.85
Rot. Bonds9

About 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine

1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine (PubChem CID 137469004) has the molecular formula C69H50N2 and a molecular weight of 907.17 g/mol. Its IUPAC name is 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine
PubChem CID137469004
Molecular FormulaC69H50N2
Molecular Weight907.17 g/mol
Exact Mass906.40
IUPAC Name1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine
SMILESC1=CCC2=C(C(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(C4=CCC=C(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)cc3)=C1)C1(c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C69H50N2/c1-4-19-49(20-5-1)52-25-18-26-55(40-35-52)70(56-41-36-53(37-42-56)50-21-6-2-7-22-50)57-45-47-59(48-46-57)71(58-43-38-54(39-44-58)51-23-8-3-9-24-51)67-34-17-13-30-63-62-29-12-16-33-66(62)69(68(63)67)64-31-14-10-27-60(64)61-28-11-15-32-65(61)69/h1-17,19-29,31-48H,18,30H2
InChIKeyDTEWIIHIDNPSNW-UHFFFAOYSA-N
XLogP17.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.17
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine with MolForge

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Related Compounds

N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 138555374
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-1-amine
CID 122626226
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
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
3-N,3-N,3-N',3-N'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167236339
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)spiro[5H-benzo[a]azulene-10,9'-xanthene]-2-amine
CID 134504736
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
CID 134451141
CID 134451141
N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine
CID 123504509

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine (CID 137469004) is 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine is C1=CCC2=C(C(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(C4=CCC=C(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)cc3)=C1)C1(c3ccccc32)c2ccccc2-c2ccccc21.
What is the InChIKey of 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine?
The InChIKey is DTEWIIHIDNPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2/c1-4-19-49(20-5-1)52-25-18-26-55(40-35-52)70(56-41-36-53(37-42-56)50-21-6-2-7-22-50)57-45-47-59(48-46-57)71(58-43-38-54(39-44-58)51-23-8-3-9-24-51)67-34-17-13-30-63-62-29-12-16-33-66(62)69(68(63)67)64-31-14-10-27-60(64)61-28-11-15-32-65(61)69/h1-17,19-29,31-48H,18,30H2.
What are the key properties of 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine?
1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine has a molecular weight of 907.17 g/mol, XLogP of 17.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine is sourced from PubChem (CID 137469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).