N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine

C42H31N — CID 167084011

IUPACN-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)-c1cccc3c1-c1ccccc1-c1cccc-3c1-2
InChIInChI=1S/C42H31N/c1-3-12-30(4-2)43(31-23-21-29(22-24-31)28-13-6-5-7-14-28)32-25-26-39-40(27-32)38-20-11-19-36-37-18-10-17-35(42(37)39)33-15-8-9-16-34(33)41(36)38/h3-27H,1-2H3/b12-3-,30-4+
InChIKeyHPFIGOUYVJYGHF-AQHDHZDRSA-N
MW549.72 g/mol
LogP11.93
Rot. Bonds5

About N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine

N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine (PubChem CID 167084011) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine
PubChem CID167084011
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC NameN-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)-c1cccc3c1-c1ccccc1-c1cccc-3c1-2
InChIInChI=1S/C42H31N/c1-3-12-30(4-2)43(31-23-21-29(22-24-31)28-13-6-5-7-14-28)32-25-26-39-40(27-32)38-20-11-19-36-37-18-10-17-35(42(37)39)33-15-8-9-16-34(33)41(36)38/h3-27H,1-2H3/b12-3-,30-4+
InChIKeyHPFIGOUYVJYGHF-AQHDHZDRSA-N
XLogP11.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine with MolForge

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Related Compounds

3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
CID 143685353
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
CID 146535858
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[10-methyl-9-(2-methylphenyl)-5-phenylbenzo[b]carbazol-2-yl]-N-(4-phenylphenyl)aniline
CID 145276945
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 145407742
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane
CID 145386825
N,N-bis(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine;N-[4-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161127456
3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
CID 143639561
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363
N-(4-anthracen-9-yl-3-phenylphenyl)-N-[(2E,4Z,7E,9Z)-dodeca-2,4,7,9,11-pentaen-3-yl]-9,9-dimethylfluoren-2-amine
CID 134194251

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine?
The IUPAC name of N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine (CID 167084011) is N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine.
What is the SMILES notation for N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine?
The canonical SMILES for N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine is C/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)-c1cccc3c1-c1ccccc1-c1cccc-3c1-2.
What is the InChIKey of N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine?
The InChIKey is HPFIGOUYVJYGHF-AQHDHZDRSA-N. The full InChI is InChI=1S/C42H31N/c1-3-12-30(4-2)43(31-23-21-29(22-24-31)28-13-6-5-7-14-28)32-25-26-39-40(27-32)38-20-11-19-36-37-18-10-17-35(42(37)39)33-15-8-9-16-34(33)41(36)38/h3-27H,1-2H3/b12-3-,30-4+.
What are the key properties of N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine?
N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine has a molecular weight of 549.72 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine is sourced from PubChem (CID 167084011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).