15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene

C48H30 — CID 132548286

IUPAC15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene
SMILESCc1ccc2c3ccc4c5ccc(C)c6c(C)c7c(C)ccc8c9ccc%10c%11ccc(C)c%12c(C)c1c2c(c%12%11)c1c3c4c(c9c%101)c(c65)c78
InChIInChI=1S/C48H30/c1-19-7-11-25-29-15-16-31-27-13-9-21(3)35-24(6)36-22(4)10-14-28-32-18-17-30-26-12-8-20(2)34-23(5)33(19)37(25)45(38(26)34)47-41(29)43(31)48(44(32)42(30)47)46(39(27)35)40(28)36/h7-18H,1-6H3
InChIKeyAWNTVKORKNWZLL-UHFFFAOYSA-N
MW606.77 g/mol
LogP14.00
Rot. Bonds

About 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene

15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene (PubChem CID 132548286) has the molecular formula C48H30 and a molecular weight of 606.77 g/mol. Its IUPAC name is 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene.

Molecular Properties

Compound Name15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene
PubChem CID132548286
Molecular FormulaC48H30
Molecular Weight606.77 g/mol
Exact Mass606.23
IUPAC Name15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene
SMILESCc1ccc2c3ccc4c5ccc(C)c6c(C)c7c(C)ccc8c9ccc%10c%11ccc(C)c%12c(C)c1c2c(c%12%11)c1c3c4c(c9c%101)c(c65)c78
InChIInChI=1S/C48H30/c1-19-7-11-25-29-15-16-31-27-13-9-21(3)35-24(6)36-22(4)10-14-28-32-18-17-30-26-12-8-20(2)34-23(5)33(19)37(25)45(38(26)34)47-41(29)43(31)48(44(32)42(30)47)46(39(27)35)40(28)36/h7-18H,1-6H3
InChIKeyAWNTVKORKNWZLL-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 514.00
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 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene?
The IUPAC name of 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene (CID 132548286) is 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene.
What is the SMILES notation for 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene?
The canonical SMILES for 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene is Cc1ccc2c3ccc4c5ccc(C)c6c(C)c7c(C)ccc8c9ccc%10c%11ccc(C)c%12c(C)c1c2c(c%12%11)c1c3c4c(c9c%101)c(c65)c78.
What is the InChIKey of 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene?
The InChIKey is AWNTVKORKNWZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30/c1-19-7-11-25-29-15-16-31-27-13-9-21(3)35-24(6)36-22(4)10-14-28-32-18-17-30-26-12-8-20(2)34-23(5)33(19)37(25)45(38(26)34)47-41(29)43(31)48(44(32)42(30)47)46(39(27)35)40(28)36/h7-18H,1-6H3.
What are the key properties of 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene?
15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene has a molecular weight of 606.77 g/mol, XLogP of 14.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene is sourced from PubChem (CID 132548286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).