N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine

C45H37N3 — CID 166973907

IUPACN-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine
SMILESC=C1/C(=C\C(=C/C)N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccccn2)C(C)(C)c2ccccc21
InChIInChI=1S/C45H37N3/c1-5-34(30-41-31(2)37-17-9-11-19-40(37)45(41,3)4)47(44-21-13-14-28-46-44)36-25-22-32(23-26-36)33-24-27-43-39(29-33)38-18-10-12-20-42(38)48(43)35-15-7-6-8-16-35/h5-30H,2H2,1,3-4H3/b34-5+,41-30+
InChIKeyPUCUFOYVFSLBNV-RBALFXAYSA-N
MW619.81 g/mol
LogP11.82
Rot. Bonds6

About N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine

N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine (PubChem CID 166973907) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine
PubChem CID166973907
Molecular FormulaC45H37N3
Molecular Weight619.81 g/mol
Exact Mass619.30
IUPAC NameN-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine
SMILESC=C1/C(=C\C(=C/C)N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccccn2)C(C)(C)c2ccccc21
InChIInChI=1S/C45H37N3/c1-5-34(30-41-31(2)37-17-9-11-19-40(37)45(41,3)4)47(44-21-13-14-28-46-44)36-25-22-32(23-26-36)33-24-27-43-39(29-33)38-18-10-12-20-42(38)48(43)35-15-7-6-8-16-35/h5-30H,2H2,1,3-4H3/b34-5+,41-30+
InChIKeyPUCUFOYVFSLBNV-RBALFXAYSA-N
XLogP11.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-2-ylphenyl)fluoren-2-amine
CID 71248523
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]quinolin-6-amine
CID 129201041
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 159828144
N-[4-(9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl)phenyl]-N-pyridin-2-ylpyridin-2-amine;21-(9,9-dimethylfluoren-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;21-(9-phenylcarbazol-3-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 158069136
4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163439263
4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 66585298
N-[4-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 58454141
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;propane
CID 145262951
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CID 160706039
N-(9,9-dimethylfluoren-2-yl)-N-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]carbazol-3-yl]phenyl]pyridin-2-amine
CID 155207418
3,5-bis(9,9-dimethylfluoren-2-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 70808663
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]triphenylen-2-amine
CID 88556147

Frequently Asked Questions

What is the IUPAC name of N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine?
The IUPAC name of N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine (CID 166973907) is N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine?
The canonical SMILES for N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine is C=C1/C(=C\C(=C/C)N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccccn2)C(C)(C)c2ccccc21.
What is the InChIKey of N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine?
The InChIKey is PUCUFOYVFSLBNV-RBALFXAYSA-N. The full InChI is InChI=1S/C45H37N3/c1-5-34(30-41-31(2)37-17-9-11-19-40(37)45(41,3)4)47(44-21-13-14-28-46-44)36-25-22-32(23-26-36)33-24-27-43-39(29-33)38-18-10-12-20-42(38)48(43)35-15-7-6-8-16-35/h5-30H,2H2,1,3-4H3/b34-5+,41-30+.
What are the key properties of N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine?
N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine has a molecular weight of 619.81 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1Z)-1-(1,1-dimethyl-3-methylideneinden-2-ylidene)but-2-en-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166973907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).