13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C38H35BN2 — CID 156881636

IUPAC13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccccc5c5cccc3c54)c2c1
InChIInChI=1S/C38H35BN2/c1-37(2,3)24-18-20-27-28-21-19-25(38(4,5)6)23-35(28)41(34(27)22-24)39-30-14-8-10-17-33(30)40-32-16-9-7-12-26(32)29-13-11-15-31(39)36(29)40/h7-23H,1-6H3
InChIKeyRIQRVXFWWAAEIZ-UHFFFAOYSA-N
MW530.52 g/mol
LogP8.45
Rot. Bonds1

About 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 156881636) has the molecular formula C38H35BN2 and a molecular weight of 530.52 g/mol. Its IUPAC name is 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

Compound Name13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
PubChem CID156881636
Molecular FormulaC38H35BN2
Molecular Weight530.52 g/mol
Exact Mass530.29
IUPAC Name13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccccc5c5cccc3c54)c2c1
InChIInChI=1S/C38H35BN2/c1-37(2,3)24-18-20-27-28-21-19-25(38(4,5)6)23-35(28)41(34(27)22-24)39-30-14-8-10-17-33(30)40-32-16-9-7-12-26(32)29-13-11-15-31(39)36(29)40/h7-23H,1-6H3
InChIKeyRIQRVXFWWAAEIZ-UHFFFAOYSA-N
XLogP8.45
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene with MolForge

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Related Compounds

4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759343
13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759394
13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 168759524
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile
CID 159603024
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 168759508
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
9-[5,10-di(carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 156881592
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(2,5-ditert-butylphenyl)carbazole
CID 143599034
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433

Frequently Asked Questions

What is the IUPAC name of 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The IUPAC name of 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 156881636) is 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.
What is the SMILES notation for 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The canonical SMILES for 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5ccccc5c5cccc3c54)c2c1.
What is the InChIKey of 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The InChIKey is RIQRVXFWWAAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN2/c1-37(2,3)24-18-20-27-28-21-19-25(38(4,5)6)23-35(28)41(34(27)22-24)39-30-14-8-10-17-33(30)40-32-16-9-7-12-26(32)29-13-11-15-31(39)36(29)40/h7-23H,1-6H3.
What are the key properties of 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 530.52 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 156881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).