16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C39H36BrN — CID 175206043

IUPAC16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36BrN/c1-37(2,3)27-17-19-34-30(21-27)31-22-28(38(4,5)6)23-33-36(31)41(34)35-20-18-29(40)24-32(35)39(33,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-24H,1-6H3
InChIKeyAZVYCWKRSHFXHB-UHFFFAOYSA-N
MW598.63 g/mol
LogP10.84
Rot. Bonds2

About 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 175206043) has the molecular formula C39H36BrN and a molecular weight of 598.63 g/mol. Its IUPAC name is 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID175206043
Molecular FormulaC39H36BrN
Molecular Weight598.63 g/mol
Exact Mass597.20
IUPAC Name16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36BrN/c1-37(2,3)27-17-19-34-30(21-27)31-22-28(38(4,5)6)23-33-36(31)41(34)35-20-18-29(40)24-32(35)39(33,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-24H,1-6H3
InChIKeyAZVYCWKRSHFXHB-UHFFFAOYSA-N
XLogP10.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 175206043) is 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1ccc(Br)cc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is AZVYCWKRSHFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BrN/c1-37(2,3)27-17-19-34-30(21-27)31-22-28(38(4,5)6)23-33-36(31)41(34)35-20-18-29(40)24-32(35)39(33,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-24H,1-6H3.
What are the key properties of 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 598.63 g/mol, XLogP of 10.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 175206043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).