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

C66H55N3 — CID 145354536

IUPACN-[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
SMILESC=C/C(=C\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3cccc4c5cccc6c7ccccc7n(c34)c65)cc2)cc1Nc1ccccc1.CC
InChIInChI=1S/C64H49N3.C2H6/c1-5-7-17-42(6-2)50-38-32-46(41-59(50)65-47-18-9-8-10-19-47)44-30-36-49(37-31-44)66(61-27-16-24-55-54-23-15-22-53-52-21-12-14-26-60(52)67(62(53)54)63(55)61)48-34-28-43(29-35-48)45-33-39-58-56(40-45)51-20-11-13-25-57(51)64(58,3)4;1-2/h5-41,65H,2H2,1,3-4H3;1-2H3/b7-5-,42-17+;
InChIKeyKCCBTVXNYDQWJD-LKIKGXPTSA-N
MW890.19 g/mol
LogP18.86
Rot. Bonds10

About 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

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 (PubChem CID 145354536) has the molecular formula C66H55N3 and a molecular weight of 890.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145354536
Molecular FormulaC66H55N3
Molecular Weight890.19 g/mol
Exact Mass889.44
IUPAC NameN-[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
SMILESC=C/C(=C\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3cccc4c5cccc6c7ccccc7n(c34)c65)cc2)cc1Nc1ccccc1.CC
InChIInChI=1S/C64H49N3.C2H6/c1-5-7-17-42(6-2)50-38-32-46(41-59(50)65-47-18-9-8-10-19-47)44-30-36-49(37-31-44)66(61-27-16-24-55-54-23-15-22-53-52-21-12-14-26-60(52)67(62(53)54)63(55)61)48-34-28-43(29-35-48)45-33-39-58-56(40-45)51-20-11-13-25-57(51)64(58,3)4;1-2/h5-41,65H,2H2,1,3-4H3;1-2H3/b7-5-,42-17+;
InChIKeyKCCBTVXNYDQWJD-LKIKGXPTSA-N
XLogP18.86
TPSA19.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.19
LogP ≤ 518.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354326
N-(9,9-dimethylfluoren-3-yl)-N-[4-(9H-fluoren-4-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
CID 147271984
N-(9,9-dimethylfluoren-3-yl)-N-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354496
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
CID 153369534
6,19-bis(9,9-dimethylfluoren-3-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4(9),5,7,10(28),11,13,17(22),18,20,23(27),24-tridecaene
CID 176726732
N-(9,9-dimethylfluoren-3-yl)-N,9-diphenylcarbazol-1-amine
CID 155004339
(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene
CID 145354587
N-[4-[3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;ethane;(3Z)-penta-1,3-diene
CID 145232511
8-N,23-N-bis(9,9-dimethylfluoren-3-yl)-8-N,23-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745094
N-(4-carbazol-9-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-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-5-amine
CID 118186998
N-[4-(8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-yl)phenyl]-9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 170281214
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-2-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-5-amine
CID 118187004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3cccc4c5cccc6c7ccccc7n(c34)c65)cc2)cc1Nc1ccccc1.CC.
What is the InChIKey of 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?
The InChIKey is KCCBTVXNYDQWJD-LKIKGXPTSA-N. The full InChI is InChI=1S/C64H49N3.C2H6/c1-5-7-17-42(6-2)50-38-32-46(41-59(50)65-47-18-9-8-10-19-47)44-30-36-49(37-31-44)66(61-27-16-24-55-54-23-15-22-53-52-21-12-14-26-60(52)67(62(53)54)63(55)61)48-34-28-43(29-35-48)45-33-39-58-56(40-45)51-20-11-13-25-57(51)64(58,3)4;1-2/h5-41,65H,2H2,1,3-4H3;1-2H3/b7-5-,42-17+;.
What are the key properties of 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?
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 has a molecular weight of 890.19 g/mol, XLogP of 18.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145354536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).