2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile

C45H42BN3 — CID 168759552

IUPAC2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile
SMILESCC(C)(C)c1cc(C#N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2C2(C)c3ccccc3-c3cccc1c32
InChIInChI=1S/C45H42BN3/c1-42(2,3)29-21-27(25-47)40-35(23-29)44(7,8)36-24-30(43(4,5)6)22-28(26-48)41(36)49(40)46-37-19-13-12-18-34(37)45(9)33-17-11-10-15-31(33)32-16-14-20-38(46)39(32)45/h10-24H,1-9H3
InChIKeyCNOTULKCTBCTSZ-UHFFFAOYSA-N
MW635.66 g/mol
LogP9.26
Rot. Bonds1

About 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile

2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile (PubChem CID 168759552) has the molecular formula C45H42BN3 and a molecular weight of 635.66 g/mol. Its IUPAC name is 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile.

Molecular Properties

Compound Name2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile
PubChem CID168759552
Molecular FormulaC45H42BN3
Molecular Weight635.66 g/mol
Exact Mass635.35
IUPAC Name2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile
SMILESCC(C)(C)c1cc(C#N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2C2(C)c3ccccc3-c3cccc1c32
InChIInChI=1S/C45H42BN3/c1-42(2,3)29-21-27(25-47)40-35(23-29)44(7,8)36-24-30(43(4,5)6)22-28(26-48)41(36)49(40)46-37-19-13-12-18-34(37)45(9)33-17-11-10-15-31(33)32-16-14-20-38(46)39(32)45/h10-24H,1-9H3
InChIKeyCNOTULKCTBCTSZ-UHFFFAOYSA-N
XLogP9.26
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile with MolForge

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Related Compounds

2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile
CID 168759715
9-(1-methyl-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)carbazole-1,8-dicarbonitrile
CID 156881576
1,8-ditert-butyl-9-(1-methyl-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)carbazole
CID 168759674
9,9-dimethylfluorene-4-carbonitrile
CID 67375715
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
9-(1-methyl-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)-1,8-diphenylcarbazole
CID 156881604
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
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
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-9,9,24,24-tetramethyl-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,3,5,7,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene
CID 174128514
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
1-[4-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 172803481
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759650

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile?
The IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile (CID 168759552) is 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile.
What is the SMILES notation for 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile?
The canonical SMILES for 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile is CC(C)(C)c1cc(C#N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2C2(C)c3ccccc3-c3cccc1c32.
What is the InChIKey of 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile?
The InChIKey is CNOTULKCTBCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42BN3/c1-42(2,3)29-21-27(25-47)40-35(23-29)44(7,8)36-24-30(43(4,5)6)22-28(26-48)41(36)49(40)46-37-19-13-12-18-34(37)45(9)33-17-11-10-15-31(33)32-16-14-20-38(46)39(32)45/h10-24H,1-9H3.
What are the key properties of 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile?
2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile has a molecular weight of 635.66 g/mol, XLogP of 9.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-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)acridine-4,5-dicarbonitrile is sourced from PubChem (CID 168759552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).