12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene

C49H57N — CID 146579609

IUPAC12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene
SMILESCC(C)(C)c1cc(-c2ccc3c4c2C(C)(C)c2cccc(c2)-c2cccc(c24)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H57N/c1-45(2,3)33-24-31(25-34(26-33)46(4,5)6)39-21-22-41-43-42-38(30-17-15-18-32(23-30)49(13,14)44(39)43)19-16-20-40(42)50(41)37-28-35(47(7,8)9)27-36(29-37)48(10,11)12/h15-29H,1-14H3
InChIKeyIVUCKODTINBBJF-UHFFFAOYSA-N
MW660.00 g/mol
LogP13.95
Rot. Bonds2

About 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene

12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene (PubChem CID 146579609) has the molecular formula C49H57N and a molecular weight of 660.00 g/mol. Its IUPAC name is 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene
PubChem CID146579609
Molecular FormulaC49H57N
Molecular Weight660.00 g/mol
Exact Mass659.45
IUPAC Name12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene
SMILESCC(C)(C)c1cc(-c2ccc3c4c2C(C)(C)c2cccc(c2)-c2cccc(c24)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H57N/c1-45(2,3)33-24-31(25-34(26-33)46(4,5)6)39-21-22-41-43-42-38(30-17-15-18-32(23-30)49(13,14)44(39)43)19-16-20-40(42)50(41)37-28-35(47(7,8)9)27-36(29-37)48(10,11)12/h15-29H,1-14H3
InChIKeyIVUCKODTINBBJF-UHFFFAOYSA-N
XLogP13.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.00
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene with MolForge

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Related Compounds

20-(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8(13),9,11,15,17-nonaene
CID 146579608
3,4-ditert-butyl-5,9-bis(3,5-ditert-butylphenyl)carbazole
CID 146579007
3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole
CID 164845430
4-tert-butyl-9-(3,5-ditert-butylphenyl)-3,5-diphenylcarbazole
CID 146578604
4-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole;4-tert-butyl-3,5,9-tris(3,5-ditert-butylphenyl)carbazole;3,4-ditert-butyl-5,9-bis(3,5-ditert-butylphenyl)carbazole
CID 158942871
4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 158612142
3,6-ditert-butyl-9-(14,14-dimethyl-20-oxapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaen-12-yl)carbazole
CID 146578549
4-tert-butyl-3-carbazol-9-yl-5-(3,5-ditert-butylphenyl)-9-phenylcarbazole
CID 146578603
4-tert-butyl-5-[3-tert-butyl-5-[1-[4-[4-tert-butyl-5-(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]-2-methylpropan-2-yl]phenyl]-3,9-diphenylcarbazole
CID 167289522
4-tert-butyl-3,9-bis(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;4-tert-butyl-9-(3,5-ditert-butylphenyl)-3-(9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;3,4-ditert-butyl-9-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 157313147
4-tert-butyl-3-carbazol-9-yl-5-(3,5-ditert-butylphenyl)-9-phenylcarbazole;4-tert-butyl-5-(3,5-ditert-butylphenyl)-3,9-diphenylcarbazole;4-tert-butyl-5-(3,5-ditert-butylphenyl)-9-phenyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole
CID 159330147
4,5-bis(9,9-dimethylfluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 139496590

Frequently Asked Questions

What is the IUPAC name of 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene?
The IUPAC name of 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene (CID 146579609) is 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene.
What is the SMILES notation for 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene?
The canonical SMILES for 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene is CC(C)(C)c1cc(-c2ccc3c4c2C(C)(C)c2cccc(c2)-c2cccc(c24)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene?
The InChIKey is IVUCKODTINBBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N/c1-45(2,3)33-24-31(25-34(26-33)46(4,5)6)39-21-22-41-43-42-38(30-17-15-18-32(23-30)49(13,14)44(39)43)19-16-20-40(42)50(41)37-28-35(47(7,8)9)27-36(29-37)48(10,11)12/h15-29H,1-14H3.
What are the key properties of 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene?
12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene has a molecular weight of 660.00 g/mol, XLogP of 13.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene is sourced from PubChem (CID 146579609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).