3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene

About 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene

3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene (PubChem CID 59546769) has the molecular formula C54H48 and a molecular weight of 696.98 g/mol. Its IUPAC name is 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name	3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
PubChem CID	59546769
Molecular Formula	C54H48
Molecular Weight	696.98 g/mol
Exact Mass	696.38
IUPAC Name	3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
SMILES	CC(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)C)cc(C(C)C)c3)c3c6cccc7cccc(c23)c76)c54)cc(C(C)C)c1
InChI	InChI=1S/C54H48/c1-29(2)34-22-35(30(3)4)25-38(24-34)49-47-28-46-41-17-10-9-16-40(41)42-18-13-21-45(51(42)46)52(47)50(39-26-36(31(5)6)23-37(27-39)32(7)8)54-44-20-12-15-33-14-11-19-43(48(33)44)53(49)54/h9-32H,1-8H3
InChIKey	VSTAIDLEXZFSBF-UHFFFAOYSA-N
XLogP	16.46
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	6
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	16.46
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-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The IUPAC name of 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene (CID 59546769) is 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene.

What is the SMILES notation for 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The canonical SMILES for 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene is CC(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)C)cc(C(C)C)c3)c3c6cccc7cccc(c23)c76)c54)cc(C(C)C)c1.

What is the InChIKey of 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The InChIKey is VSTAIDLEXZFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48/c1-29(2)34-22-35(30(3)4)25-38(24-34)49-47-28-46-41-17-10-9-16-40(41)42-18-13-21-45(51(42)46)52(47)50(39-26-36(31(5)6)23-37(27-39)32(7)8)54-44-20-12-15-33-14-11-19-43(48(33)44)53(49)54/h9-32H,1-8H3.

What are the key properties of 3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

3,15-bis[3,5-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 696.98 g/mol, XLogP of 16.46, 6 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-di(propan-2-yl)phenyl]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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 59546769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).