3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene

About 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene

3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene (PubChem CID 58068305) has the molecular formula C67H66 and a molecular weight of 871.26 g/mol. Its IUPAC name is 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name	3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
PubChem CID	58068305
Molecular Formula	C67H66
Molecular Weight	871.26 g/mol
Exact Mass	870.52
IUPAC Name	3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
SMILES	Cc1cc(C)c(-c2ccc3c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c7ccccc7c7cccc(c5c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c4cccc2c34)c76)c(C)c1
InChI	InChI=1S/C67H66/c1-37-28-38(2)56(39(3)29-37)50-26-27-53-59-49(50)23-19-25-52(59)63-58(41-32-44(66(10,11)12)35-45(33-41)67(13,14)15)61-51-24-18-22-48-46-20-16-17-21-47(46)54(60(48)51)36-55(61)57(62(53)63)40-30-42(64(4,5)6)34-43(31-40)65(7,8)9/h16-36H,1-15H3
InChIKey	LMYASWGHRUVCKS-UHFFFAOYSA-N
XLogP	19.75
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.26
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?

The IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene (CID 58068305) is 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene.

What is the SMILES notation for 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?

The canonical SMILES for 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene is Cc1cc(C)c(-c2ccc3c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c7ccccc7c7cccc(c5c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c4cccc2c34)c76)c(C)c1.

What is the InChIKey of 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?

The InChIKey is LMYASWGHRUVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66/c1-37-28-38(2)56(39(3)29-37)50-26-27-53-59-49(50)23-19-25-52(59)63-58(41-32-44(66(10,11)12)35-45(33-41)67(13,14)15)61-51-24-18-22-48-46-20-16-17-21-47(46)54(60(48)51)36-55(61)57(62(53)63)40-30-42(64(4,5)6)34-43(31-40)65(7,8)9/h16-36H,1-15H3.

What are the key properties of 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?

3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 871.26 g/mol, XLogP of 19.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 58068305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).