7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine

C75H66N2 — CID 145354777

IUPAC7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine
SMILESC=C/C(=C\C=C/C)C1=CCC(N(c2ccc(-c3cccc(-c4ccccc4C[C@H](CC)C4C=CC=CC4)c3C)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5c6cccc7c8ccccc8n(c45)c76)ccc2-3)C=C1
InChIInChI=1S/C75H66N2/c1-7-10-21-50(8-2)53-34-39-57(40-35-53)76(58-41-36-54(37-42-58)60-27-18-28-61(49(60)4)62-25-15-14-24-55(62)46-51(9-3)52-22-12-11-13-23-52)59-43-45-65-64-44-38-56(47-70(64)75(5,6)71(65)48-59)63-29-19-31-68-69-32-20-30-67-66-26-16-17-33-72(66)77(73(63)68)74(67)69/h7-8,10-22,24-39,41-45,47-48,51-52,57H,2,9,23,40,46H2,1,3-6H3/b10-7-,50-21+/t51-,52?,57?/m0/s1
InChIKeyLUIIJNMVAXVYAZ-DLFJISPTSA-N
MW995.37 g/mol
LogP20.23
Rot. Bonds13

About 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine (PubChem CID 145354777) has the molecular formula C75H66N2 and a molecular weight of 995.37 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound Name7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine
PubChem CID145354777
Molecular FormulaC75H66N2
Molecular Weight995.37 g/mol
Exact Mass994.52
IUPAC Name7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine
SMILESC=C/C(=C\C=C/C)C1=CCC(N(c2ccc(-c3cccc(-c4ccccc4C[C@H](CC)C4C=CC=CC4)c3C)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5c6cccc7c8ccccc8n(c45)c76)ccc2-3)C=C1
InChIInChI=1S/C75H66N2/c1-7-10-21-50(8-2)53-34-39-57(40-35-53)76(58-41-36-54(37-42-58)60-27-18-28-61(49(60)4)62-25-15-14-24-55(62)46-51(9-3)52-22-12-11-13-23-52)59-43-45-65-64-44-38-56(47-70(64)75(5,6)71(65)48-59)63-29-19-31-68-69-32-20-30-67-66-26-16-17-33-72(66)77(73(63)68)74(67)69/h7-8,10-22,24-39,41-45,47-48,51-52,57H,2,9,23,40,46H2,1,3-6H3/b10-7-,50-21+/t51-,52?,57?/m0/s1
InChIKeyLUIIJNMVAXVYAZ-DLFJISPTSA-N
XLogP20.23
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.37
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine with MolForge

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Related Compounds

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(6-carbazol-9-ylhexa-1,3,5-trien-3-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(1,1-dimethyl-3-methylideneinden-2-ylidene)prop-1-en-2-yl]aniline
CID 123527882
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-[7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-9,9-dimethylfluoren-2-yl]-9-phenyl-N-(4-phenylphenyl)carbazol-4-amine
CID 163517639
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
N-[4-[3-anilino-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine;ethane
CID 145354536
N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline
CID 170123652
N-cyclohexa-2,4-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-amine
CID 131994219
[4-[2-[cyclohexa-2,4-dien-1-yl-(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]boronic acid
CID 144844294
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-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 145377407
N-cyclohexa-2,4-dien-1-yl-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-amine
CID 155371764

Frequently Asked Questions

What is the IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine?
The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine (CID 145354777) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine?
The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine is C=C/C(=C\C=C/C)C1=CCC(N(c2ccc(-c3cccc(-c4ccccc4C[C@H](CC)C4C=CC=CC4)c3C)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5c6cccc7c8ccccc8n(c45)c76)ccc2-3)C=C1.
What is the InChIKey of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine?
The InChIKey is LUIIJNMVAXVYAZ-DLFJISPTSA-N. The full InChI is InChI=1S/C75H66N2/c1-7-10-21-50(8-2)53-34-39-57(40-35-53)76(58-41-36-54(37-42-58)60-27-18-28-61(49(60)4)62-25-15-14-24-55(62)46-51(9-3)52-22-12-11-13-23-52)59-43-45-65-64-44-38-56(47-70(64)75(5,6)71(65)48-59)63-29-19-31-68-69-32-20-30-67-66-26-16-17-33-72(66)77(73(63)68)74(67)69/h7-8,10-22,24-39,41-45,47-48,51-52,57H,2,9,23,40,46H2,1,3-6H3/b10-7-,50-21+/t51-,52?,57?/m0/s1.
What are the key properties of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine?
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine has a molecular weight of 995.37 g/mol, XLogP of 20.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-N-[4-[3-[2-[(2S)-2-cyclohexa-2,4-dien-1-ylbutyl]phenyl]-2-methylphenyl]phenyl]-N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-yl]-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 145354777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).