N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine

C69H63N3 — CID 142481934

IUPACN-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine
SMILESC/C=C\C(=C/C=N/c1ccc2c(c1-c1ccccc1)c1ccccc1n2-c1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1.C=C/C=C\C(=C)C.C=CC(=C)Nc1ccc2ccccc2c1.CC
InChIInChI=1S/C46H34N2.C14H13N.C7H10.C2H6/c1-2-14-33(37-21-13-22-38(31-37)34-15-5-3-6-16-34)29-30-47-42-27-28-44-46(45(42)36-18-7-4-8-19-36)41-23-11-12-24-43(41)48(44)40-26-25-35-17-9-10-20-39(35)32-40;1-3-11(2)15-14-9-8-12-6-4-5-7-13(12)10-14;1-4-5-6-7(2)3;1-2/h2-32H,1H3;3-10,15H,1-2H2;4-6H,1-2H2,3H3;1-2H3/b14-2-,33-29+,47-30+;;6-5-;
InChIKeyBCGHKGUPEKSPDE-XPFQNDRNSA-N
MW934.28 g/mol
LogP19.92
Rot. Bonds12

About N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine

N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine (PubChem CID 142481934) has the molecular formula C69H63N3 and a molecular weight of 934.28 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine
PubChem CID142481934
Molecular FormulaC69H63N3
Molecular Weight934.28 g/mol
Exact Mass933.50
IUPAC NameN-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine
SMILESC/C=C\C(=C/C=N/c1ccc2c(c1-c1ccccc1)c1ccccc1n2-c1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1.C=C/C=C\C(=C)C.C=CC(=C)Nc1ccc2ccccc2c1.CC
InChIInChI=1S/C46H34N2.C14H13N.C7H10.C2H6/c1-2-14-33(37-21-13-22-38(31-37)34-15-5-3-6-16-34)29-30-47-42-27-28-44-46(45(42)36-18-7-4-8-19-36)41-23-11-12-24-43(41)48(44)40-26-25-35-17-9-10-20-39(35)32-40;1-3-11(2)15-14-9-8-12-6-4-5-7-13(12)10-14;1-4-5-6-7(2)3;1-2/h2-32H,1H3;3-10,15H,1-2H2;4-6H,1-2H2,3H3;1-2H3/b14-2-,33-29+,47-30+;;6-5-;
InChIKeyBCGHKGUPEKSPDE-XPFQNDRNSA-N
XLogP19.92
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.28
LogP ≤ 519.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-9-naphthalen-2-ylcarbazol-3-amine
CID 129103361
3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 170205271
N-[(3Z,6Z,8Z)-5-methylidene-4-[(E)-2-(9-naphthalen-2-ylcarbazol-3-yl)prop-1-enyl]deca-1,3,6,8-tetraen-3-yl]aniline
CID 144976368
9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170927996
6-[9-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-6-hydroxycarbazol-3-yl]-9-(4-phenylphenyl)carbazol-3-ol
CID 142356989
3-carbazol-9-yl-9-(3-carbazol-9-ylphenyl)carbazole;3-carbazol-9-yl-9-(9-naphthalen-2-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 157218905
9-(6-phenylnaphthalen-2-yl)-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138747293
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
3-(9-naphthalen-2-ylcarbazol-3-yl)-5-phenyl-9-(3-phenylphenyl)carbazole
CID 170072788
14-anthracen-2-yl-9-naphthalen-2-yl-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 172545565
12,22-bis(9-phenylcarbazol-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(4-phenylphenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 158927393
3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole
CID 156510418

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine?
The IUPAC name of N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine (CID 142481934) is N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine.
What is the SMILES notation for N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine?
The canonical SMILES for N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine is C/C=C\C(=C/C=N/c1ccc2c(c1-c1ccccc1)c1ccccc1n2-c1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1.C=C/C=C\C(=C)C.C=CC(=C)Nc1ccc2ccccc2c1.CC.
What is the InChIKey of N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine?
The InChIKey is BCGHKGUPEKSPDE-XPFQNDRNSA-N. The full InChI is InChI=1S/C46H34N2.C14H13N.C7H10.C2H6/c1-2-14-33(37-21-13-22-38(31-37)34-15-5-3-6-16-34)29-30-47-42-27-28-44-46(45(42)36-18-7-4-8-19-36)41-23-11-12-24-43(41)48(44)40-26-25-35-17-9-10-20-39(35)32-40;1-3-11(2)15-14-9-8-12-6-4-5-7-13(12)10-14;1-4-5-6-7(2)3;1-2/h2-32H,1H3;3-10,15H,1-2H2;4-6H,1-2H2,3H3;1-2H3/b14-2-,33-29+,47-30+;;6-5-;.
What are the key properties of N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine?
N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine has a molecular weight of 934.28 g/mol, XLogP of 19.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylnaphthalen-2-amine;ethane;(3Z)-2-methylhexa-1,3,5-triene;(2E,4Z)-N-(9-naphthalen-2-yl-4-phenylcarbazol-3-yl)-3-(3-phenylphenyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 142481934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).