1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole

C78H58N6 — CID 89190278

IUPAC1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole
SMILESC/C=C\C=C/C=C(\C)c1cc(-c2ccccc2)n(-c2ccc(-n3c(-c4ccc(-c5ccccc5)cc4)cc4cc5c(cc(-c6ccc(-c7ccccc7)cc6)n5-c5ccc(-n6nc(-c7ccccc7)cc6-c6ccccc6)cc5)cc43)cc2)n1
InChIInChI=1S/C78H58N6/c1-3-4-5-11-22-55(2)71-53-77(61-29-18-9-19-30-61)83(79-71)69-45-41-67(42-46-69)81-73(63-37-33-58(34-38-63)56-23-12-6-13-24-56)49-65-52-76-66(51-75(65)81)50-74(64-39-35-59(36-40-64)57-25-14-7-15-26-57)82(76)68-43-47-70(48-44-68)84-78(62-31-20-10-21-32-62)54-72(80-84)60-27-16-8-17-28-60/h3-54H,1-2H3/b4-3-,11-5-,55-22+
InChIKeySRICZSYAVYYFCI-RPSDLLJHSA-N
MW1079.36 g/mol
LogP20.15
Rot. Bonds14

About 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole

1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole (PubChem CID 89190278) has the molecular formula C78H58N6 and a molecular weight of 1079.36 g/mol. Its IUPAC name is 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole.

Molecular Properties

Compound Name1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole
PubChem CID89190278
Molecular FormulaC78H58N6
Molecular Weight1079.36 g/mol
Exact Mass1078.47
IUPAC Name1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole
SMILESC/C=C\C=C/C=C(\C)c1cc(-c2ccccc2)n(-c2ccc(-n3c(-c4ccc(-c5ccccc5)cc4)cc4cc5c(cc(-c6ccc(-c7ccccc7)cc6)n5-c5ccc(-n6nc(-c7ccccc7)cc6-c6ccccc6)cc5)cc43)cc2)n1
InChIInChI=1S/C78H58N6/c1-3-4-5-11-22-55(2)71-53-77(61-29-18-9-19-30-61)83(79-71)69-45-41-67(42-46-69)81-73(63-37-33-58(34-38-63)56-23-12-6-13-24-56)49-65-52-76-66(51-75(65)81)50-74(64-39-35-59(36-40-64)57-25-14-7-15-26-57)82(76)68-43-47-70(48-44-68)84-78(62-31-20-10-21-32-62)54-72(80-84)60-27-16-8-17-28-60/h3-54H,1-2H3/b4-3-,11-5-,55-22+
InChIKeySRICZSYAVYYFCI-RPSDLLJHSA-N
XLogP20.15
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.36
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole?
The IUPAC name of 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole (CID 89190278) is 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole.
What is the SMILES notation for 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole?
The canonical SMILES for 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole is C/C=C\C=C/C=C(\C)c1cc(-c2ccccc2)n(-c2ccc(-n3c(-c4ccc(-c5ccccc5)cc4)cc4cc5c(cc(-c6ccc(-c7ccccc7)cc6)n5-c5ccc(-n6nc(-c7ccccc7)cc6-c6ccccc6)cc5)cc43)cc2)n1.
What is the InChIKey of 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole?
The InChIKey is SRICZSYAVYYFCI-RPSDLLJHSA-N. The full InChI is InChI=1S/C78H58N6/c1-3-4-5-11-22-55(2)71-53-77(61-29-18-9-19-30-61)83(79-71)69-45-41-67(42-46-69)81-73(63-37-33-58(34-38-63)56-23-12-6-13-24-56)49-65-52-76-66(51-75(65)81)50-74(64-39-35-59(36-40-64)57-25-14-7-15-26-57)82(76)68-43-47-70(48-44-68)84-78(62-31-20-10-21-32-62)54-72(80-84)60-27-16-8-17-28-60/h3-54H,1-2H3/b4-3-,11-5-,55-22+.
What are the key properties of 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole?
1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole has a molecular weight of 1079.36 g/mol, XLogP of 20.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-5-[4-[3-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-5-phenylpyrazol-1-yl]phenyl]-2,6-bis(4-phenylphenyl)pyrrolo[2,3-f]indole is sourced from PubChem (CID 89190278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).