3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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

C31H30BNO — CID 170541020

IUPAC3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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
SMILESCc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c3c1n2-c1ccccc1B3Oc1ccccc1
InChIInChI=1S/C31H30BNO/c1-17-18(2)23(7)30-27(20(17)4)28-21(5)19(3)22(6)29-31(28)33(30)26-16-12-11-15-25(26)32(29)34-24-13-9-8-10-14-24/h8-16H,1-7H3
InChIKeyZRYIQPWYFKUUNT-UHFFFAOYSA-N
MW443.40 g/mol
LogP6.44
Rot. Bonds2

About 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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

3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 (PubChem CID 170541020) has the molecular formula C31H30BNO and a molecular weight of 443.40 g/mol. Its IUPAC name is 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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.

Molecular Properties

Compound Name3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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
PubChem CID170541020
Molecular FormulaC31H30BNO
Molecular Weight443.40 g/mol
Exact Mass443.24
IUPAC Name3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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
SMILESCc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c3c1n2-c1ccccc1B3Oc1ccccc1
InChIInChI=1S/C31H30BNO/c1-17-18(2)23(7)30-27(20(17)4)28-21(5)19(3)22(6)29-31(28)33(30)26-16-12-11-15-25(26)32(29)34-24-13-9-8-10-14-24/h8-16H,1-7H3
InChIKeyZRYIQPWYFKUUNT-UHFFFAOYSA-N
XLogP6.44
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 with MolForge

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Related Compounds

4,5,6,9,10,11,14,15,16-nonamethyl-3,17-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 163458422
22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 170541005
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
8-methoxy-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9(24),10,12,14,16,18,20,22-undecaene
CID 174043295
4-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 157439323
25-methyl-30,48-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389741
3-methyl-4H-pyrrolo[1,2-a]indole
CID 102254626
1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene
CID 59002262
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaen-16-yl(trimethyl)silane
CID 177271758
13-(1,8-dimethylcarbazol-9-yl)-4,11-dimethyl-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 156881660
2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
CID 153454510
11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene
CID 174122987

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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?
The IUPAC name of 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 (CID 170541020) is 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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.
What is the SMILES notation for 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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?
The canonical SMILES for 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 is Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c3c1n2-c1ccccc1B3Oc1ccccc1.
What is the InChIKey of 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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?
The InChIKey is ZRYIQPWYFKUUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BNO/c1-17-18(2)23(7)30-27(20(17)4)28-21(5)19(3)22(6)29-31(28)33(30)26-16-12-11-15-25(26)32(29)34-24-13-9-8-10-14-24/h8-16H,1-7H3.
What are the key properties of 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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?
3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 has a molecular weight of 443.40 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,9,10,11-heptamethyl-13-phenoxy-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 is sourced from PubChem (CID 170541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).