10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

C29H29N — CID 162474300

IUPAC10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc(C(C)(C)C)cc3ccnc-2c13
InChIInChI=1S/C29H29N/c1-28(2,3)19-11-12-23-24(16-19)21-9-7-8-10-22(21)25-17-20(29(4,5)6)15-18-13-14-30-27(23)26(18)25/h7-17H,1-6H3
InChIKeyNCJNQKSULOMUHQ-UHFFFAOYSA-N
MW391.56 g/mol
LogP8.14
Rot. Bonds

About 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (PubChem CID 162474300) has the molecular formula C29H29N and a molecular weight of 391.56 g/mol. Its IUPAC name is 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.

Molecular Properties

Compound Name10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
PubChem CID162474300
Molecular FormulaC29H29N
Molecular Weight391.56 g/mol
Exact Mass391.23
IUPAC Name10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc(C(C)(C)C)cc3ccnc-2c13
InChIInChI=1S/C29H29N/c1-28(2,3)19-11-12-23-24(16-19)21-9-7-8-10-22(21)25-17-20(29(4,5)6)15-18-13-14-30-27(23)26(18)25/h7-17H,1-6H3
InChIKeyNCJNQKSULOMUHQ-UHFFFAOYSA-N
XLogP8.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 162474250
2,10-ditert-butyltetraphenylene
CID 159208403
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164748440
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164748209
15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,9'-fluorene]
CID 164748256
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 20810846
15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,1'-cyclopentane]
CID 164748815
15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]
CID 164748912
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966
1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
CID 134191404
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331

Frequently Asked Questions

What is the IUPAC name of 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The IUPAC name of 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (CID 162474300) is 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.
What is the SMILES notation for 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The canonical SMILES for 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is CC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc(C(C)(C)C)cc3ccnc-2c13.
What is the InChIKey of 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The InChIKey is NCJNQKSULOMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N/c1-28(2,3)19-11-12-23-24(16-19)21-9-7-8-10-22(21)25-17-20(29(4,5)6)15-18-13-14-30-27(23)26(18)25/h7-17H,1-6H3.
What are the key properties of 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene has a molecular weight of 391.56 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is sourced from PubChem (CID 162474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).