5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

C48H40 — CID 58479854

IUPAC5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESCC(C)(C)c1cccc(-c2c3ccccc3c(-c3cccc(C(C)(C)C)c3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)c1
InChIInChI=1S/C48H40/c1-47(2,3)32-17-11-15-30(24-32)44-36-20-9-10-21-37(36)45(31-16-12-18-33(25-31)48(4,5)6)43-28-40-39(27-42(43)44)38-23-13-22-35-34-19-8-7-14-29(34)26-41(40)46(35)38/h7-28H,1-6H3
InChIKeyVEKFBKHIKRMBBN-UHFFFAOYSA-N
MW616.85 g/mol
LogP13.88
Rot. Bonds2

About 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (PubChem CID 58479854) has the molecular formula C48H40 and a molecular weight of 616.85 g/mol. Its IUPAC name is 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.

Molecular Properties

Compound Name5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
PubChem CID58479854
Molecular FormulaC48H40
Molecular Weight616.85 g/mol
Exact Mass616.31
IUPAC Name5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESCC(C)(C)c1cccc(-c2c3ccccc3c(-c3cccc(C(C)(C)C)c3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)c1
InChIInChI=1S/C48H40/c1-47(2,3)32-17-11-15-30(24-32)44-36-20-9-10-21-37(36)45(31-16-12-18-33(25-31)48(4,5)6)43-28-40-39(27-42(43)44)38-23-13-22-35-34-19-8-7-14-29(34)26-41(40)46(35)38/h7-28H,1-6H3
InChIKeyVEKFBKHIKRMBBN-UHFFFAOYSA-N
XLogP13.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 513.88
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 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene with MolForge

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Related Compounds

5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479702
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]carbazole
CID 58479717
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123373194
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
CID 123739024

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The IUPAC name of 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (CID 58479854) is 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.
What is the SMILES notation for 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The canonical SMILES for 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is CC(C)(C)c1cccc(-c2c3ccccc3c(-c3cccc(C(C)(C)C)c3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)c1.
What is the InChIKey of 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The InChIKey is VEKFBKHIKRMBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40/c1-47(2,3)32-17-11-15-30(24-32)44-36-20-9-10-21-37(36)45(31-16-12-18-33(25-31)48(4,5)6)43-28-40-39(27-42(43)44)38-23-13-22-35-34-19-8-7-14-29(34)26-41(40)46(35)38/h7-28H,1-6H3.
What are the key properties of 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene has a molecular weight of 616.85 g/mol, XLogP of 13.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 58479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).