19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C45H30 — CID 123937708

IUPAC19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)Cc4ccccc4-7)c3)c2)cc1
InChIInChI=1S/C45H30/c1-3-10-30(11-4-1)38-25-39(31-12-5-2-6-13-31)27-40(26-38)35-16-9-15-34(24-35)36-21-19-32-18-20-33-22-23-42-41-17-8-7-14-37(41)29-44(42)45(33)43(32)28-36/h1-28H,29H2
InChIKeyNWLBWINYIASSAK-UHFFFAOYSA-N
MW570.74 g/mol
LogP12.23
Rot. Bonds4

About 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 123937708) has the molecular formula C45H30 and a molecular weight of 570.74 g/mol. Its IUPAC name is 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID123937708
Molecular FormulaC45H30
Molecular Weight570.74 g/mol
Exact Mass570.23
IUPAC Name19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)Cc4ccccc4-7)c3)c2)cc1
InChIInChI=1S/C45H30/c1-3-10-30(11-4-1)38-25-39(31-12-5-2-6-13-31)27-40(26-38)35-16-9-15-34(24-35)36-21-19-32-18-20-33-22-23-42-41-17-8-7-14-37(41)29-44(42)45(33)43(32)28-36/h1-28H,29H2
InChIKeyNWLBWINYIASSAK-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 123937708) is 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)Cc4ccccc4-7)c3)c2)cc1.
What is the InChIKey of 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is NWLBWINYIASSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30/c1-3-10-30(11-4-1)38-25-39(31-12-5-2-6-13-31)27-40(26-38)35-16-9-15-34(24-35)36-21-19-32-18-20-33-22-23-42-41-17-8-7-14-37(41)29-44(42)45(33)43(32)28-36/h1-28H,29H2.
What are the key properties of 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 570.74 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 123937708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).