7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene

C40H28 — CID 58411439

IUPAC7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
SMILESCc1ccc(-c2ccc3cc4c(ccc5c6cc7ccc(-c8ccc(C)cc8)cc7cc6ccc45)cc3c2)cc1
InChIInChI=1S/C40H28/c1-25-3-7-27(8-4-25)29-11-13-31-23-39-33(21-35(31)19-29)15-17-38-37(39)18-16-34-22-36-20-30(12-14-32(36)24-40(34)38)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyDWBQDXSQRSQKMK-UHFFFAOYSA-N
MW508.66 g/mol
LogP11.40
Rot. Bonds2

About 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene

7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene (PubChem CID 58411439) has the molecular formula C40H28 and a molecular weight of 508.66 g/mol. Its IUPAC name is 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene.

Molecular Properties

Compound Name7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
PubChem CID58411439
Molecular FormulaC40H28
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
SMILESCc1ccc(-c2ccc3cc4c(ccc5c6cc7ccc(-c8ccc(C)cc8)cc7cc6ccc45)cc3c2)cc1
InChIInChI=1S/C40H28/c1-25-3-7-27(8-4-25)29-11-13-31-23-39-33(21-35(31)19-29)15-17-38-37(39)18-16-34-22-36-20-30(12-14-32(36)24-40(34)38)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyDWBQDXSQRSQKMK-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene with MolForge

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Related Compounds

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CID 140780842
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
3-phenylbenzo[a]anthracene
CID 59412661
pentacyclo[7.5.1.110,14.02,7.04,12]hexadeca-1,3,5,7,9(15),10(16),11,13-octaene
CID 173317779
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270
1,3-dimethyl-7-(4-methylphenyl)naphthalene
CID 160612509
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
1,2-difluoro-6-(4-methylphenyl)naphthalene
CID 70883391
2-(4-methylphenyl)-7-phenylnaphthalene
CID 155763940
2-methyl-6-[2-[4-(6-methylnaphthalen-2-yl)phenyl]ethyl]anthracene
CID 145465634

Frequently Asked Questions

What is the IUPAC name of 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The IUPAC name of 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene (CID 58411439) is 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene.
What is the SMILES notation for 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The canonical SMILES for 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene is Cc1ccc(-c2ccc3cc4c(ccc5c6cc7ccc(-c8ccc(C)cc8)cc7cc6ccc45)cc3c2)cc1.
What is the InChIKey of 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
The InChIKey is DWBQDXSQRSQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28/c1-25-3-7-27(8-4-25)29-11-13-31-23-39-33(21-35(31)19-29)15-17-38-37(39)18-16-34-22-36-20-30(12-14-32(36)24-40(34)38)28-9-5-26(2)6-10-28/h3-24H,1-2H3.
What are the key properties of 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene?
7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene has a molecular weight of 508.66 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene is sourced from PubChem (CID 58411439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).