7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene

C38H26 — CID 143948864

IUPAC7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
SMILESC=C/C=C(\C=C)c1ccc2cc3c(ccc4c5cc6ccc(-c7ccccc7)cc6cc5ccc34)cc2c1
InChIInChI=1S/C38H26/c1-3-8-25(4-2)27-11-13-29-23-37-31(21-33(29)19-27)15-17-36-35(37)18-16-32-22-34-20-28(26-9-6-5-7-10-26)12-14-30(34)24-38(32)36/h3-24H,1-2H2/b25-8+
InChIKeySXLPMZFTPQTUKY-ZNLRHDTNSA-N
MW482.63 g/mol
LogP10.88
Rot. Bonds4

About 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene

7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene (PubChem CID 143948864) has the molecular formula C38H26 and a molecular weight of 482.63 g/mol. Its IUPAC name is 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene.

Molecular Properties

Compound Name7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
PubChem CID143948864
Molecular FormulaC38H26
Molecular Weight482.63 g/mol
Exact Mass482.20
IUPAC Name7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
SMILESC=C/C=C(\C=C)c1ccc2cc3c(ccc4c5cc6ccc(-c7ccccc7)cc6cc5ccc34)cc2c1
InChIInChI=1S/C38H26/c1-3-8-25(4-2)27-11-13-29-23-37-31(21-33(29)19-27)15-17-36-35(37)18-16-32-22-34-20-28(26-9-6-5-7-10-26)12-14-30(34)24-38(32)36/h3-24H,1-2H2/b25-8+
InChIKeySXLPMZFTPQTUKY-ZNLRHDTNSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylbenzo[a]anthracene
CID 59412661
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine
CID 142508927
2,7-diphenylanthracene
CID 154020316
N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
CID 145280393
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411439

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The IUPAC name of 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene (CID 143948864) is 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene.
What is the SMILES notation for 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The canonical SMILES for 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene is C=C/C=C(\C=C)c1ccc2cc3c(ccc4c5cc6ccc(-c7ccccc7)cc6cc5ccc34)cc2c1.
What is the InChIKey of 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The InChIKey is SXLPMZFTPQTUKY-ZNLRHDTNSA-N. The full InChI is InChI=1S/C38H26/c1-3-8-25(4-2)27-11-13-29-23-37-31(21-33(29)19-27)15-17-36-35(37)18-16-32-22-34-20-28(26-9-6-5-7-10-26)12-14-30(34)24-38(32)36/h3-24H,1-2H2/b25-8+.
What are the key properties of 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene has a molecular weight of 482.63 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene is sourced from PubChem (CID 143948864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).