2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine

C53H56N2O — CID 90076874

IUPAC2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(-c2ccccc2)n1)(c1cccc(-c2ccccc2)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H56N2O/c1-47(2)35-29-39-43(31-37(35)49(5,6)51(47,9)10)56-44-32-38-36(48(3,4)52(11,12)50(38,7)8)30-40(44)53(39,45-27-19-25-41(54-45)33-21-15-13-16-22-33)46-28-20-26-42(55-46)34-23-17-14-18-24-34/h13-32H,1-12H3
InChIKeyLTFDYERQYALQCI-UHFFFAOYSA-N
MW737.04 g/mol
LogP13.49
Rot. Bonds4

About 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine

2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine (PubChem CID 90076874) has the molecular formula C53H56N2O and a molecular weight of 737.04 g/mol. Its IUPAC name is 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine.

Molecular Properties

Compound Name2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine
PubChem CID90076874
Molecular FormulaC53H56N2O
Molecular Weight737.04 g/mol
Exact Mass736.44
IUPAC Name2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(-c2ccccc2)n1)(c1cccc(-c2ccccc2)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H56N2O/c1-47(2)35-29-39-43(31-37(35)49(5,6)51(47,9)10)56-44-32-38-36(48(3,4)52(11,12)50(38,7)8)30-40(44)53(39,45-27-19-25-41(54-45)33-21-15-13-16-22-33)46-28-20-26-42(55-46)34-23-17-14-18-24-34/h13-32H,1-12H3
InChIKeyLTFDYERQYALQCI-UHFFFAOYSA-N
XLogP13.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.04
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine?
The IUPAC name of 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine (CID 90076874) is 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine.
What is the SMILES notation for 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine?
The canonical SMILES for 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine is CC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(-c2ccccc2)n1)(c1cccc(-c2ccccc2)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine?
The InChIKey is LTFDYERQYALQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N2O/c1-47(2)35-29-39-43(31-37(35)49(5,6)51(47,9)10)56-44-32-38-36(48(3,4)52(11,12)50(38,7)8)30-40(44)53(39,45-27-19-25-41(54-45)33-21-15-13-16-22-33)46-28-20-26-42(55-46)34-23-17-14-18-24-34/h13-32H,1-12H3.
What are the key properties of 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine?
2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine has a molecular weight of 737.04 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-12-(6-phenyl-2-pyridinyl)-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]-6-phenylpyridine is sourced from PubChem (CID 90076874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).