1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine

C49H44N2 — CID 89049791

IUPAC1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine
SMILESC=C/C(=C\C1=C(C)c2cc3c(cc2C1(C)C)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H44N2/c1-7-35(50(36-20-12-8-13-21-36)37-22-14-9-15-23-37)30-44-34(2)42-32-47-43(33-46(42)48(44,3)4)41-29-28-40(31-45(41)49(47,5)6)51(38-24-16-10-17-25-38)39-26-18-11-19-27-39/h7-33H,1H2,2-6H3/b35-30+
InChIKeyKAPIXXBSURPIFH-WUZYOQQESA-N
MW660.91 g/mol
LogP13.44
Rot. Bonds8

About 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine

1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine (PubChem CID 89049791) has the molecular formula C49H44N2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine.

Molecular Properties

Compound Name1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine
PubChem CID89049791
Molecular FormulaC49H44N2
Molecular Weight660.91 g/mol
Exact Mass660.35
IUPAC Name1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine
SMILESC=C/C(=C\C1=C(C)c2cc3c(cc2C1(C)C)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H44N2/c1-7-35(50(36-20-12-8-13-21-36)37-22-14-9-15-23-37)30-44-34(2)42-32-47-43(33-46(42)48(44,3)4)41-29-28-40(31-45(41)49(47,5)6)51(38-24-16-10-17-25-38)39-26-18-11-19-27-39/h7-33H,1H2,2-6H3/b35-30+
InChIKeyKAPIXXBSURPIFH-WUZYOQQESA-N
XLogP13.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
2-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-7-N-phenylfluorene-2,7-diamine
CID 89241256
10,10,20,20,21,21-hexamethyl-N,N-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-amine
CID 163520415
1'-methyl-2-N,2-N,5-N',5-N',7-N,7-N-hexakis-phenyl-2'-[(E)-2-(N-phenylanilino)but-1-enyl]spiro[fluorene-9,3'-indene]-2,5',7-triamine
CID 154947548
6,6,12,12-tetramethyl-2-(N-phenylanilino)indeno[1,2-b]fluorene-8-carbaldehyde
CID 89335581
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene-2,8-diamine
CID 59800971
7-[2-[4-(N-hepta-1,3,5-trien-4-ylanilino)phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 123499199
7-[2-[4-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 91310997
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5,5'-spirobi[benzo[b][1]benzogermole]-3-amine
CID 166025148
7-[(E)-2-[9,9-dimethyl-7-(N-(4-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 89074728
6,6,12,12-tetramethyl-N,N-diphenyl-8-(2-phenylethyl)indeno[1,2-b]fluoren-2-amine
CID 145202751
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126

Frequently Asked Questions

What is the IUPAC name of 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine?
The IUPAC name of 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine (CID 89049791) is 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine.
What is the SMILES notation for 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine?
The canonical SMILES for 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine is C=C/C(=C\C1=C(C)c2cc3c(cc2C1(C)C)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine?
The InChIKey is KAPIXXBSURPIFH-WUZYOQQESA-N. The full InChI is InChI=1S/C49H44N2/c1-7-35(50(36-20-12-8-13-21-36)37-22-14-9-15-23-37)30-44-34(2)42-32-47-43(33-46(42)48(44,3)4)41-29-28-40(31-45(41)49(47,5)6)51(38-24-16-10-17-25-38)39-26-18-11-19-27-39/h7-33H,1H2,2-6H3/b35-30+.
What are the key properties of 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine?
1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine has a molecular weight of 660.91 g/mol, XLogP of 13.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,9,9-pentamethyl-N,N-diphenyl-2-[(1E)-2-(N-phenylanilino)buta-1,3-dienyl]cyclopenta[b]fluoren-7-amine is sourced from PubChem (CID 89049791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).