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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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