(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine

C48H50N2 — CID 121420699

IUPAC(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine
SMILESC=C/C=C\C=C(/C)N(C1=C2C=CC=C[C@@H]2CC=C1)c1ccc(-c2ccc(N(C3=C(CCC)[C@H](C=C)CC=C3)c3ccccc3)cc2C)c(C)c1
InChIInChI=1S/C48H50N2/c1-7-10-12-20-37(6)49(47-27-18-23-39-21-15-16-26-46(39)47)41-29-31-43(35(4)33-41)44-32-30-42(34-36(44)5)50(40-24-13-11-14-25-40)48-28-17-22-38(9-3)45(48)19-8-2/h7,9-18,20-21,24-34,38-39H,1,3,8,19,22-23H2,2,4-6H3/b12-10-,37-20+/t38-,39-/m1/s1
InChIKeyKAVHFAKQYSPQDO-SMCXIBDZSA-N
MW654.94 g/mol
LogP13.33
Rot. Bonds12

About (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine

(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine (PubChem CID 121420699) has the molecular formula C48H50N2 and a molecular weight of 654.94 g/mol. Its IUPAC name is (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine.

Molecular Properties

Compound Name(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine
PubChem CID121420699
Molecular FormulaC48H50N2
Molecular Weight654.94 g/mol
Exact Mass654.40
IUPAC Name(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine
SMILESC=C/C=C\C=C(/C)N(C1=C2C=CC=C[C@@H]2CC=C1)c1ccc(-c2ccc(N(C3=C(CCC)[C@H](C=C)CC=C3)c3ccccc3)cc2C)c(C)c1
InChIInChI=1S/C48H50N2/c1-7-10-12-20-37(6)49(47-27-18-23-39-21-15-16-26-46(39)47)41-29-31-43(35(4)33-41)44-32-30-42(34-36(44)5)50(40-24-13-11-14-25-40)48-28-17-22-38(9-3)45(48)19-8-2/h7,9-18,20-21,24-34,38-39H,1,3,8,19,22-23H2,2,4-6H3/b12-10-,37-20+/t38-,39-/m1/s1
InChIKeyKAVHFAKQYSPQDO-SMCXIBDZSA-N
XLogP13.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine with MolForge

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Related Compounds

1-N-(4,4a-dihydronaphthalen-1-yl)-4-N-naphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]naphthalen-1-yl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 155373593
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
N-(4,4a-dihydronaphthalen-1-yl)-N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]naphthalen-1-amine
CID 89065092
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 118698941
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
CID 166867609
N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
CID 143684993
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
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine
CID 155392996
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
4-[(1Z,3Z)-hexa-1,3,5-trienyl]-2-methyl-1-(2-methylphenyl)benzene
CID 145204136

Frequently Asked Questions

What is the IUPAC name of (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine?
The IUPAC name of (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine (CID 121420699) is (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine.
What is the SMILES notation for (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine?
The canonical SMILES for (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine is C=C/C=C\C=C(/C)N(C1=C2C=CC=C[C@@H]2CC=C1)c1ccc(-c2ccc(N(C3=C(CCC)[C@H](C=C)CC=C3)c3ccccc3)cc2C)c(C)c1.
What is the InChIKey of (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine?
The InChIKey is KAVHFAKQYSPQDO-SMCXIBDZSA-N. The full InChI is InChI=1S/C48H50N2/c1-7-10-12-20-37(6)49(47-27-18-23-39-21-15-16-26-46(39)47)41-29-31-43(35(4)33-41)44-32-30-42(34-36(44)5)50(40-24-13-11-14-25-40)48-28-17-22-38(9-3)45(48)19-8-2/h7,9-18,20-21,24-34,38-39H,1,3,8,19,22-23H2,2,4-6H3/b12-10-,37-20+/t38-,39-/m1/s1.
What are the key properties of (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine?
(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine has a molecular weight of 654.94 g/mol, XLogP of 13.33, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine is sourced from PubChem (CID 121420699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).