N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C52H44N2 — CID 134591802

IUPACN-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
SMILESC#C/C=C\c1c(C)c2cc(C3=CCC(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)C=C3)ccc2n1C1C=CC=CC1
InChIInChI=1S/C52H44N2/c1-5-6-21-50-36(2)47-34-40(26-33-51(47)54(50)41-17-11-8-12-18-41)39-24-29-43(30-25-39)53(42-27-22-38(23-28-42)37-15-9-7-10-16-37)44-31-32-46-45-19-13-14-20-48(45)52(3,4)49(46)35-44/h1,6-17,19-29,31-35,41,43H,18,30H2,2-4H3/b21-6-
InChIKeyQXSCJUFUKRFCIJ-MPUCSWFWSA-N
MW696.94 g/mol
LogP13.18
Rot. Bonds7

About N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 134591802) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

Compound NameN-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
PubChem CID134591802
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC NameN-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
SMILESC#C/C=C\c1c(C)c2cc(C3=CCC(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)C=C3)ccc2n1C1C=CC=CC1
InChIInChI=1S/C52H44N2/c1-5-6-21-50-36(2)47-34-40(26-33-51(47)54(50)41-17-11-8-12-18-41)39-24-29-43(30-25-39)53(42-27-22-38(23-28-42)37-15-9-7-10-16-37)44-31-32-46-45-19-13-14-20-48(45)52(3,4)49(46)35-44/h1,6-17,19-29,31-35,41,43H,18,30H2,2-4H3/b21-6-
InChIKeyQXSCJUFUKRFCIJ-MPUCSWFWSA-N
XLogP13.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 129301169
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-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)fluoren-2-amine
CID 146509977
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66837991
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-7-(3-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 138714538
N-[4-(9-phenyl-5,6-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129311306
7-(4,4a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 167154560
N-(4-dibenzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine;ethane
CID 142481048
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
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 163641907
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-N-[4-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-N-phenylfluoren-2-amine
CID 139334521

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?
The IUPAC name of N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 134591802) is N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.
What is the SMILES notation for N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?
The canonical SMILES for N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is C#C/C=C\c1c(C)c2cc(C3=CCC(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)C=C3)ccc2n1C1C=CC=CC1.
What is the InChIKey of N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?
The InChIKey is QXSCJUFUKRFCIJ-MPUCSWFWSA-N. The full InChI is InChI=1S/C52H44N2/c1-5-6-21-50-36(2)47-34-40(26-33-51(47)54(50)41-17-11-8-12-18-41)39-24-29-43(30-25-39)53(42-27-22-38(23-28-42)37-15-9-7-10-16-37)44-31-32-46-45-19-13-14-20-48(45)52(3,4)49(46)35-44/h1,6-17,19-29,31-35,41,43H,18,30H2,2-4H3/b21-6-.
What are the key properties of N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?
N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 696.94 g/mol, XLogP of 13.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(Z)-but-1-en-3-ynyl]-1-cyclohexa-2,4-dien-1-yl-3-methylindol-5-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 134591802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).