16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene

C40H26 — CID 158905103

IUPAC16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
SMILESC=C/C=C(\C=C)c1cc2c3ccccc3c(-c3ccccc3)cc2c2cc3c(cc12)-c1cccc2cccc-3c12
InChIInChI=1S/C40H26/c1-3-12-25(4-2)32-21-34-29-18-9-8-17-28(29)33(26-13-6-5-7-14-26)22-38(34)39-24-36-31-20-11-16-27-15-10-19-30(40(27)31)35(36)23-37(32)39/h3-24H,1-2H2/b25-12+
InChIKeyJFYGKLLFBMVJAM-BRJLIKDPSA-N
MW506.65 g/mol
LogP11.37
Rot. Bonds4

About 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene

16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene (PubChem CID 158905103) has the molecular formula C40H26 and a molecular weight of 506.65 g/mol. Its IUPAC name is 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene.

Molecular Properties

Compound Name16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
PubChem CID158905103
Molecular FormulaC40H26
Molecular Weight506.65 g/mol
Exact Mass506.20
IUPAC Name16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
SMILESC=C/C=C(\C=C)c1cc2c3ccccc3c(-c3ccccc3)cc2c2cc3c(cc12)-c1cccc2cccc-3c12
InChIInChI=1S/C40H26/c1-3-12-25(4-2)32-21-34-29-18-9-8-17-28(29)33(26-13-6-5-7-14-26)22-38(34)39-24-36-31-20-11-16-27-15-10-19-30(40(27)31)35(36)23-37(32)39/h3-24H,1-2H2/b25-12+
InChIKeyJFYGKLLFBMVJAM-BRJLIKDPSA-N
XLogP11.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene?
The IUPAC name of 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene (CID 158905103) is 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene.
What is the SMILES notation for 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene?
The canonical SMILES for 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene is C=C/C=C(\C=C)c1cc2c3ccccc3c(-c3ccccc3)cc2c2cc3c(cc12)-c1cccc2cccc-3c12.
What is the InChIKey of 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene?
The InChIKey is JFYGKLLFBMVJAM-BRJLIKDPSA-N. The full InChI is InChI=1S/C40H26/c1-3-12-25(4-2)32-21-34-29-18-9-8-17-28(29)33(26-13-6-5-7-14-26)22-38(34)39-24-36-31-20-11-16-27-15-10-19-30(40(27)31)35(36)23-37(32)39/h3-24H,1-2H2/b25-12+.
What are the key properties of 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene?
16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene has a molecular weight of 506.65 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 158905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).