N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine

C63H53N — CID 153471068

IUPACN-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccc(/C=C\C=C)c(/C=C\C=C)c4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(C2C=CC=CC2)c2ccccc2-3)c([2H])c([2H])c1C(=C)CCC=C
InChIInChI=1S/C63H53N/c1-5-8-19-46(4)47-34-38-56(39-35-47)64(57-40-36-50(37-41-57)49-28-30-51(31-29-49)53-33-32-48(20-9-6-2)52(44-53)21-10-7-3)58-42-43-60-59-26-17-18-27-61(59)63(62(60)45-58,54-22-13-11-14-23-54)55-24-15-12-16-25-55/h5-7,9-18,20-24,26-45,55H,1-4,8,19,25H2/b20-9-,21-10-/i34D,35D,38D,39D
InChIKeyARKBLQMALFHWBS-NJDZFWJISA-N
MW828.15 g/mol
LogP17.32
Rot. Bonds15

About N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine

N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine (PubChem CID 153471068) has the molecular formula C63H53N and a molecular weight of 828.15 g/mol. Its IUPAC name is N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine.

Molecular Properties

Compound NameN-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine
PubChem CID153471068
Molecular FormulaC63H53N
Molecular Weight828.15 g/mol
Exact Mass827.44
IUPAC NameN-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccc(/C=C\C=C)c(/C=C\C=C)c4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(C2C=CC=CC2)c2ccccc2-3)c([2H])c([2H])c1C(=C)CCC=C
InChIInChI=1S/C63H53N/c1-5-8-19-46(4)47-34-38-56(39-35-47)64(57-40-36-50(37-41-57)49-28-30-51(31-29-49)53-33-32-48(20-9-6-2)52(44-53)21-10-7-3)58-42-43-60-59-26-17-18-27-61(59)63(62(60)45-58,54-22-13-11-14-23-54)55-24-15-12-16-25-55/h5-7,9-18,20-24,26-45,55H,1-4,8,19,25H2/b20-9-,21-10-/i34D,35D,38D,39D
InChIKeyARKBLQMALFHWBS-NJDZFWJISA-N
XLogP17.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.15
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine with MolForge

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-9-phenyl-N-[3-phenyl-4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 134194356
4-benzyl-3-(2-benzylphenyl)-N-[4-(9-cyclohexa-2,4-dien-1-ylfluoren-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 144995098
N-[4-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(1-phenylnaphthalen-2-yl)fluoren-2-amine
CID 156558180
9-cyclohexa-2,4-dien-1-yl-N-[4-(7-methyl-9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166777833
9-cyclohexa-2,4-dien-1-yl-N-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170140995
N-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)-7,9,9-trimethyl-N-(4-phenylphenyl)fluoren-2-amine;9-methyl-10-(2-methylphenyl)phenanthrene
CID 144741257
9-cyclohexa-2,4-dien-1-yl-N-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 118462727
9-cyclohexa-2,4-dien-1-yl-2-(7-iodonaphthalen-2-yl)-9-phenylfluorene
CID 126546614
9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-[3-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]-N-(1-phenylnaphthalen-2-yl)fluoren-2-amine
CID 156558937
2-[3-[4-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyridine;9,9-diphenyl-2-(4-phenylphenyl)fluorene;2,4-diphenylpyridine
CID 160598158
9-cyclohexa-2,4-dien-1-yl-N-[3-[5-methyl-4-[2-[(Z)-2-phenylethenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-3-amine
CID 144810452
9-cyclohexa-2,4-dien-1-yl-N,9-diphenyl-N-[3-(2-phenyl-21-thia-2-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3,5,7,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)phenyl]fluoren-3-amine
CID 145313382

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine?
The IUPAC name of N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine (CID 153471068) is N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine.
What is the SMILES notation for N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine?
The canonical SMILES for N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccc(/C=C\C=C)c(/C=C\C=C)c4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(C2C=CC=CC2)c2ccccc2-3)c([2H])c([2H])c1C(=C)CCC=C.
What is the InChIKey of N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine?
The InChIKey is ARKBLQMALFHWBS-NJDZFWJISA-N. The full InChI is InChI=1S/C63H53N/c1-5-8-19-46(4)47-34-38-56(39-35-47)64(57-40-36-50(37-41-57)49-28-30-51(31-29-49)53-33-32-48(20-9-6-2)52(44-53)21-10-7-3)58-42-43-60-59-26-17-18-27-61(59)63(62(60)45-58,54-22-13-11-14-23-54)55-24-15-12-16-25-55/h5-7,9-18,20-24,26-45,55H,1-4,8,19,25H2/b20-9-,21-10-/i34D,35D,38D,39D.
What are the key properties of N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine?
N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine has a molecular weight of 828.15 g/mol, XLogP of 17.32, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3,4-bis[(1Z)-buta-1,3-dienyl]phenyl]phenyl]phenyl]-9-cyclohexa-2,4-dien-1-yl-9-phenyl-N-(2,3,5,6-tetradeuterio-4-hexa-1,5-dien-2-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 153471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).