13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C41H32 — CID 145303073

IUPAC13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC#C/C(=C\C=C/C)C12c3ccccc3-c3cccc(c31)C(C1=CC=C=CC=C1)(C(/C=C\C)=C/C=C)c1ccccc12
InChIInChI=1S/C41H32/c1-5-9-21-30(8-4)41-35-26-15-14-24-33(35)34-25-18-29-38(39(34)41)40(31(19-6-2)20-7-3,32-22-12-10-11-13-23-32)36-27-16-17-28-37(36)41/h4-7,9-10,12-29H,2H2,1,3H3/b9-5-,20-7-,30-21+,31-19+
InChIKeyZPCRDQRHRXISQN-RYHVXZGQSA-N
MW524.71 g/mol
LogP9.63
Rot. Bonds6

About 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 145303073) has the molecular formula C41H32 and a molecular weight of 524.71 g/mol. Its IUPAC name is 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID145303073
Molecular FormulaC41H32
Molecular Weight524.71 g/mol
Exact Mass524.25
IUPAC Name13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC#C/C(=C\C=C/C)C12c3ccccc3-c3cccc(c31)C(C1=CC=C=CC=C1)(C(/C=C\C)=C/C=C)c1ccccc12
InChIInChI=1S/C41H32/c1-5-9-21-30(8-4)41-35-26-15-14-24-33(35)34-25-18-29-38(39(34)41)40(31(19-6-2)20-7-3,32-22-12-10-11-13-23-32)36-27-16-17-28-37(36)41/h4-7,9-10,12-29H,2H2,1,3H3/b9-5-,20-7-,30-21+,31-19+
InChIKeyZPCRDQRHRXISQN-RYHVXZGQSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]fluorene
CID 144566390
9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene
CID 144983528
(10Z,12E)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylidene-8-phenyltetracyclo[11.6.1.02,7.014,19]icosa-2,4,6,10,12,14,16,18-octaene
CID 145302952
9-[(3E)-hexa-1,3,5-trien-3-yl]-9-[(3Z,5E,7Z)-nona-1,3,5,7-tetraen-5-yl]fluorene
CID 145055361
2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine
CID 123224128
9-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylfluorene
CID 143006458
(2E,3Z)-3-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1-phenyl-2-prop-2-enylideneindene
CID 175618612
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one
CID 139447254
3-[9-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]fluoren-9-yl]-1H-pyrrole
CID 170389500
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N,N,3-tris(4-phenylphenyl)fluoren-2-amine
CID 142515593
5-hepta-3,5-dien-3-ylcyclohepta-1,2,4,6-tetraene
CID 123697473
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9,9-dimethylfluorene;methane
CID 142508908

Frequently Asked Questions

What is the IUPAC name of 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 145303073) is 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is C#C/C(=C\C=C/C)C12c3ccccc3-c3cccc(c31)C(C1=CC=C=CC=C1)(C(/C=C\C)=C/C=C)c1ccccc12.
What is the InChIKey of 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is ZPCRDQRHRXISQN-RYHVXZGQSA-N. The full InChI is InChI=1S/C41H32/c1-5-9-21-30(8-4)41-35-26-15-14-24-33(35)34-25-18-29-38(39(34)41)40(31(19-6-2)20-7-3,32-22-12-10-11-13-23-32)36-27-16-17-28-37(36)41/h4-7,9-10,12-29H,2H2,1,3H3/b9-5-,20-7-,30-21+,31-19+.
What are the key properties of 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 524.71 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 145303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).