11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine

C36H42Bi2N2S — CID 138974200

IUPAC11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine
SMILESCC(C)(C)N1Cc2ccccc2[Bi](S[Bi]2c3ccccc3CN(C(C)(C)C)Cc3ccccc32)c2ccccc2C1
InChIInChI=1S/2C18H21N.2Bi.S/c2*1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;;;/h2*4-10,12H,14-15H2,1-3H3;;;
InChIKeyPFHCVJBSKSVUFP-UHFFFAOYSA-N
MW952.77 g/mol
LogP5.56
Rot. Bonds2

About 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine

11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine (PubChem CID 138974200) has the molecular formula C36H42Bi2N2S and a molecular weight of 952.77 g/mol. Its IUPAC name is 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine.

Molecular Properties

Compound Name11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine
PubChem CID138974200
Molecular FormulaC36H42Bi2N2S
Molecular Weight952.77 g/mol
Exact Mass952.27
IUPAC Name11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine
SMILESCC(C)(C)N1Cc2ccccc2[Bi](S[Bi]2c3ccccc3CN(C(C)(C)C)Cc3ccccc32)c2ccccc2C1
InChIInChI=1S/2C18H21N.2Bi.S/c2*1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;;;/h2*4-10,12H,14-15H2,1-3H3;;;
InChIKeyPFHCVJBSKSVUFP-UHFFFAOYSA-N
XLogP5.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.77
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine?
The IUPAC name of 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine (CID 138974200) is 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine.
What is the SMILES notation for 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine?
The canonical SMILES for 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine is CC(C)(C)N1Cc2ccccc2[Bi](S[Bi]2c3ccccc3CN(C(C)(C)C)Cc3ccccc32)c2ccccc2C1.
What is the InChIKey of 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine?
The InChIKey is PFHCVJBSKSVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21N.2Bi.S/c2*1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;;;/h2*4-10,12H,14-15H2,1-3H3;;;.
What are the key properties of 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine?
11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine has a molecular weight of 952.77 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-[(11-tert-butyl-10,12-dihydrobenzo[b][5,1]benzazabismocin-5-yl)sulfanyl]-10,12-dihydrobenzo[b][5,1]benzazabismocine is sourced from PubChem (CID 138974200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).