12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene

C41H47N3 — CID 134913833

IUPAC12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene
SMILESCCCCc1c2c(nc3c1CCc1c-3nc3c(c1-c1ccccc1)CCc1c-3nc3c(c1CCCC)CCCC3)CCCC2
InChIInChI=1S/C41H47N3/c1-3-5-16-27-29-18-10-12-20-35(29)42-38-31(27)22-24-33-37(26-14-8-7-9-15-26)34-25-23-32-28(17-6-4-2)30-19-11-13-21-36(30)43-39(32)41(34)44-40(33)38/h7-9,14-15H,3-6,10-13,16-25H2,1-2H3
InChIKeyODALVROSMWNTRJ-UHFFFAOYSA-N
MW581.85 g/mol
LogP9.51
Rot. Bonds7

About 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene

12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene (PubChem CID 134913833) has the molecular formula C41H47N3 and a molecular weight of 581.85 g/mol. Its IUPAC name is 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene.

Molecular Properties

Compound Name12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene
PubChem CID134913833
Molecular FormulaC41H47N3
Molecular Weight581.85 g/mol
Exact Mass581.38
IUPAC Name12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene
SMILESCCCCc1c2c(nc3c1CCc1c-3nc3c(c1-c1ccccc1)CCc1c-3nc3c(c1CCCC)CCCC3)CCCC2
InChIInChI=1S/C41H47N3/c1-3-5-16-27-29-18-10-12-20-35(29)42-38-31(27)22-24-33-37(26-14-8-7-9-15-26)34-25-23-32-28(17-6-4-2)30-19-11-13-21-36(30)43-39(32)41(34)44-40(33)38/h7-9,14-15H,3-6,10-13,16-25H2,1-2H3
InChIKeyODALVROSMWNTRJ-UHFFFAOYSA-N
XLogP9.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.85
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene?
The IUPAC name of 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene (CID 134913833) is 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene.
What is the SMILES notation for 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene?
The canonical SMILES for 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene is CCCCc1c2c(nc3c1CCc1c-3nc3c(c1-c1ccccc1)CCc1c-3nc3c(c1CCCC)CCCC3)CCCC2.
What is the InChIKey of 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene?
The InChIKey is ODALVROSMWNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3/c1-3-5-16-27-29-18-10-12-20-35(29)42-38-31(27)22-24-33-37(26-14-8-7-9-15-26)34-25-23-32-28(17-6-4-2)30-19-11-13-21-36(30)43-39(32)41(34)44-40(33)38/h7-9,14-15H,3-6,10-13,16-25H2,1-2H3.
What are the key properties of 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene?
12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene has a molecular weight of 581.85 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene is sourced from PubChem (CID 134913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).