8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene

C30H30 — CID 123191110

IUPAC8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene
SMILESC=CC=CC(=C)c1ccc(C=C)c(C=C)ccc(C(C)=CC=CC)c2ccccc12
InChIInChI=1S/C30H30/c1-7-11-15-23(5)27-21-19-25(9-3)26(10-4)20-22-28(24(6)16-12-8-2)30-18-14-13-17-29(27)30/h7-22H,1,3-5H2,2,6H3/b12-8?,15-11?,21-19+,22-20+,24-16?,25-19-,26-20-,26-25-,27-21+,28-22+,29-27+,30-28+
InChIKeyLDELKJNZQMKVSP-VEJRAIGXSA-N
MW390.57 g/mol
LogP8.98
Rot. Bonds7

About 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene

8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene (PubChem CID 123191110) has the molecular formula C30H30 and a molecular weight of 390.57 g/mol. Its IUPAC name is 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene.

Molecular Properties

Compound Name8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene
PubChem CID123191110
Molecular FormulaC30H30
Molecular Weight390.57 g/mol
Exact Mass390.23
IUPAC Name8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene
SMILESC=CC=CC(=C)c1ccc(C=C)c(C=C)ccc(C(C)=CC=CC)c2ccccc12
InChIInChI=1S/C30H30/c1-7-11-15-23(5)27-21-19-25(9-3)26(10-4)20-22-28(24(6)16-12-8-2)30-18-14-13-17-29(27)30/h7-22H,1,3-5H2,2,6H3/b12-8?,15-11?,21-19+,22-20+,24-16?,25-19-,26-20-,26-25-,27-21+,28-22+,29-27+,30-28+
InChIKeyLDELKJNZQMKVSP-VEJRAIGXSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
1,2-bis(ethenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]benzene
CID 142381908
4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
CID 123399272
3-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-[(3Z)-hexa-1,3,5-trien-2-yl]octacyclo[13.13.2.116,20.02,11.04,9.012,29.025,30.024,31]hentriaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20(31),21,23,25-pentadecaene;methane
CID 145441390
3-[(1Z)-buta-1,3-dienyl]-1-[(Z)-but-2-en-2-yl]-4-ethenyl-2-[(Z)-prop-1-enyl]benzene
CID 174358180
6-[10-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]naphthalen-1-yl]anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 130212413
(1E,2E)-6-[(E)-but-1-enyl]-1-[(E)-but-2-enylidene]-2-ethylidene-5-[(3Z)-hexa-1,3,5-trien-2-yl]acenaphthylene
CID 143743106
9,10-bis(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)-2,3-bis(ethenyl)anthracene
CID 123779654
1-[(3Z)-hexa-1,3,5-trien-2-yl]-2-propylbenzene
CID 145354359
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
CID 6454102

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene?
The IUPAC name of 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene (CID 123191110) is 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene.
What is the SMILES notation for 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene?
The canonical SMILES for 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene is C=CC=CC(=C)c1ccc(C=C)c(C=C)ccc(C(C)=CC=CC)c2ccccc12.
What is the InChIKey of 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene?
The InChIKey is LDELKJNZQMKVSP-VEJRAIGXSA-N. The full InChI is InChI=1S/C30H30/c1-7-11-15-23(5)27-21-19-25(9-3)26(10-4)20-22-28(24(6)16-12-8-2)30-18-14-13-17-29(27)30/h7-22H,1,3-5H2,2,6H3/b12-8?,15-11?,21-19+,22-20+,24-16?,25-19-,26-20-,26-25-,27-21+,28-22+,29-27+,30-28+.
What are the key properties of 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene?
8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene has a molecular weight of 390.57 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene is sourced from PubChem (CID 123191110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).