3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene

C52H34 — CID 101360093

IUPAC3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
SMILESc1ccc(-c2cccc3c2-c2c(cc4ccc5cc6c(c(-c7ccccc7)c5c4c2-c2ccccc2)-c2c(cccc2-c2ccccc2)C6)C3)cc1
InChIInChI=1S/C52H34/c1-5-15-33(16-6-1)43-25-13-23-37-29-41-31-39-27-28-40-32-42-30-38-24-14-26-44(34-17-7-2-8-18-34)46(38)52(42)48(36-21-11-4-12-22-36)50(40)49(39)47(51(41)45(37)43)35-19-9-3-10-20-35/h1-28,31-32H,29-30H2
InChIKeyNVYYMEKJMPYTFV-UHFFFAOYSA-N
MW658.84 g/mol
LogP13.80
Rot. Bonds4

About 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene

3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene (PubChem CID 101360093) has the molecular formula C52H34 and a molecular weight of 658.84 g/mol. Its IUPAC name is 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene.

Molecular Properties

Compound Name3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
PubChem CID101360093
Molecular FormulaC52H34
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Name3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
SMILESc1ccc(-c2cccc3c2-c2c(cc4ccc5cc6c(c(-c7ccccc7)c5c4c2-c2ccccc2)-c2c(cccc2-c2ccccc2)C6)C3)cc1
InChIInChI=1S/C52H34/c1-5-15-33(16-6-1)43-25-13-23-37-29-41-31-39-27-28-40-32-42-30-38-24-14-26-44(34-17-7-2-8-18-34)46(38)52(42)48(36-21-11-4-12-22-36)50(40)49(39)47(51(41)45(37)43)35-19-9-3-10-20-35/h1-28,31-32H,29-30H2
InChIKeyNVYYMEKJMPYTFV-UHFFFAOYSA-N
XLogP13.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene with MolForge

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Related Compounds

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CID 123892703
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2,4,6-tris(2,3-diphenylphenyl)-1,3,5-triazine
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6-(1,8-diphenyl-9H-fluoren-2-yl)naphthalen-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The IUPAC name of 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene (CID 101360093) is 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene.
What is the SMILES notation for 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The canonical SMILES for 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene is c1ccc(-c2cccc3c2-c2c(cc4ccc5cc6c(c(-c7ccccc7)c5c4c2-c2ccccc2)-c2c(cccc2-c2ccccc2)C6)C3)cc1.
What is the InChIKey of 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The InChIKey is NVYYMEKJMPYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34/c1-5-15-33(16-6-1)43-25-13-23-37-29-41-31-39-27-28-40-32-42-30-38-24-14-26-44(34-17-7-2-8-18-34)46(38)52(42)48(36-21-11-4-12-22-36)50(40)49(39)47(51(41)45(37)43)35-19-9-3-10-20-35/h1-28,31-32H,29-30H2.
What are the key properties of 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene has a molecular weight of 658.84 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene is sourced from PubChem (CID 101360093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).