1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene

C54H34 — CID 86177878

IUPAC1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene
SMILESC(=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H34/c1-7-23-43(24-8-1)51(44-25-9-2-10-26-44)35-19-21-37-53(47-31-15-5-16-32-47)49-39-41-50(42-40-49)54(48-33-17-6-18-34-48)38-22-20-36-52(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-18,23-34,39-42H
InChIKeyGZFQTHOIAJDPGQ-UHFFFAOYSA-N
MW682.87 g/mol
LogP12.94
Rot. Bonds8

About 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene

1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene (PubChem CID 86177878) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene.

Molecular Properties

Compound Name1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene
PubChem CID86177878
Molecular FormulaC54H34
Molecular Weight682.87 g/mol
Exact Mass682.27
IUPAC Name1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene
SMILESC(=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H34/c1-7-23-43(24-8-1)51(44-25-9-2-10-26-44)35-19-21-37-53(47-31-15-5-16-32-47)49-39-41-50(42-40-49)54(48-33-17-6-18-34-48)38-22-20-36-52(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-18,23-34,39-42H
InChIKeyGZFQTHOIAJDPGQ-UHFFFAOYSA-N
XLogP12.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene?
The IUPAC name of 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene (CID 86177878) is 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene.
What is the SMILES notation for 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene?
The canonical SMILES for 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene is C(=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene?
The InChIKey is GZFQTHOIAJDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-7-23-43(24-8-1)51(44-25-9-2-10-26-44)35-19-21-37-53(47-31-15-5-16-32-47)49-39-41-50(42-40-49)54(48-33-17-6-18-34-48)38-22-20-36-52(45-27-11-3-12-28-45)46-29-13-4-14-30-46/h1-18,23-34,39-42H.
What are the key properties of 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene?
1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene has a molecular weight of 682.87 g/mol, XLogP of 12.94, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1,6,6-triphenylhexa-1,2,3,4,5-pentaenyl)benzene is sourced from PubChem (CID 86177878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).