7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

C54H42 — CID 58402014

IUPAC7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc2c3ccc(-c4ccc(C(C)C)cc4)cc3c3cc4c5cc6c7cc(-c8ccc(C(C)C)cc8)ccc7c7ccc(C)c(c5ccc4c1c23)c76
InChIInChI=1S/C54H42/c1-29(2)33-9-13-35(14-10-33)37-17-21-39-41-19-7-31(5)51-43-23-24-44-48(47(43)27-49(53(41)51)45(39)25-37)28-50-46-26-38(36-15-11-34(12-16-36)30(3)4)18-22-40(46)42-20-8-32(6)52(44)54(42)50/h7-30H,1-6H3
InChIKeyCMXUZTGSYYWURO-UHFFFAOYSA-N
MW690.93 g/mol
LogP15.99
Rot. Bonds4

About 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (PubChem CID 58402014) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.

Molecular Properties

Compound Name7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
PubChem CID58402014
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc2c3ccc(-c4ccc(C(C)C)cc4)cc3c3cc4c5cc6c7cc(-c8ccc(C(C)C)cc8)ccc7c7ccc(C)c(c5ccc4c1c23)c76
InChIInChI=1S/C54H42/c1-29(2)33-9-13-35(14-10-33)37-17-21-39-41-19-7-31(5)51-43-23-24-44-48(47(43)27-49(53(41)51)45(39)25-37)28-50-46-26-38(36-15-11-34(12-16-36)30(3)4)18-22-40(46)42-20-8-32(6)52(44)54(42)50/h7-30H,1-6H3
InChIKeyCMXUZTGSYYWURO-UHFFFAOYSA-N
XLogP15.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The IUPAC name of 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (CID 58402014) is 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.
What is the SMILES notation for 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The canonical SMILES for 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is Cc1ccc2c3ccc(-c4ccc(C(C)C)cc4)cc3c3cc4c5cc6c7cc(-c8ccc(C(C)C)cc8)ccc7c7ccc(C)c(c5ccc4c1c23)c76.
What is the InChIKey of 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The InChIKey is CMXUZTGSYYWURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42/c1-29(2)33-9-13-35(14-10-33)37-17-21-39-41-19-7-31(5)51-43-23-24-44-48(47(43)27-49(53(41)51)45(39)25-37)28-50-46-26-38(36-15-11-34(12-16-36)30(3)4)18-22-40(46)42-20-8-32(6)52(44)54(42)50/h7-30H,1-6H3.
What are the key properties of 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene has a molecular weight of 690.93 g/mol, XLogP of 15.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is sourced from PubChem (CID 58402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).