2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine

C43H54N4 — CID 130376256

IUPAC2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(C56CC7CC(CC(C7)C5)C6)nc(C56CC7CC(CC(C7)C5)C6)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C43H54N4/c1-39(2)33-9-7-31(17-34(33)40(3,4)41(39,5)6)35-10-8-32(24-44-35)36-45-37(42-18-25-11-26(19-42)13-27(12-25)20-42)47-38(46-36)43-21-28-14-29(22-43)16-30(15-28)23-43/h7-10,17,24-30H,11-16,18-23H2,1-6H3
InChIKeySNWSBFRDCBEUTJ-UHFFFAOYSA-N
MW626.93 g/mol
LogP10.13
Rot. Bonds4

About 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 130376256) has the molecular formula C43H54N4 and a molecular weight of 626.93 g/mol. Its IUPAC name is 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
PubChem CID130376256
Molecular FormulaC43H54N4
Molecular Weight626.93 g/mol
Exact Mass626.43
IUPAC Name2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(C56CC7CC(CC(C7)C5)C6)nc(C56CC7CC(CC(C7)C5)C6)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C43H54N4/c1-39(2)33-9-7-31(17-34(33)40(3,4)41(39,5)6)35-10-8-32(24-44-35)36-45-37(42-18-25-11-26(19-42)13-27(12-25)20-42)47-38(46-36)43-21-28-14-29(22-43)16-30(15-28)23-43/h7-10,17,24-30H,11-16,18-23H2,1-6H3
InChIKeySNWSBFRDCBEUTJ-UHFFFAOYSA-N
XLogP10.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine (CID 130376256) is 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine is CC1(C)c2ccc(-c3ccc(-c4nc(C56CC7CC(CC(C7)C5)C6)nc(C56CC7CC(CC(C7)C5)C6)n4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is SNWSBFRDCBEUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4/c1-39(2)33-9-7-31(17-34(33)40(3,4)41(39,5)6)35-10-8-32(24-44-35)36-45-37(42-18-25-11-26(19-42)13-27(12-25)20-42)47-38(46-36)43-21-28-14-29(22-43)16-30(15-28)23-43/h7-10,17,24-30H,11-16,18-23H2,1-6H3.
What are the key properties of 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 626.93 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 130376256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).