15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene

About 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene

15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene (PubChem CID 174091424) has the molecular formula C51H48BNO and a molecular weight of 701.76 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene.

Molecular Properties

Compound Name	15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene
PubChem CID	174091424
Molecular Formula	C51H48BNO
Molecular Weight	701.76 g/mol
Exact Mass	701.38
IUPAC Name	15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene
SMILES	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1oc(-c3ccccc3)c3cccc-2c13)C(C)(C)CCC4(C)C
InChI	InChI=1S/C51H48BNO/c1-31-26-38-35-20-15-21-36-45(35)48(54-47(36)33-18-13-10-14-19-33)52-41-29-39-40(51(7,8)25-24-50(39,5)6)30-43(41)53(44(27-31)46(38)52)42-23-22-34(49(2,3)4)28-37(42)32-16-11-9-12-17-32/h9-23,26-30H,24-25H2,1-8H3
InChIKey	IZXXZCQIOPKHMF-UHFFFAOYSA-N
XLogP	12.00
TPSA	16.38 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene (CID 174091424) is 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1oc(-c3ccccc3)c3cccc-2c13)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene?

The InChIKey is IZXXZCQIOPKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48BNO/c1-31-26-38-35-20-15-21-36-45(35)48(54-47(36)33-18-13-10-14-19-33)52-41-29-39-40(51(7,8)25-24-50(39,5)6)30-43(41)53(44(27-31)46(38)52)42-23-22-34(49(2,3)4)28-37(42)32-16-11-9-12-17-32/h9-23,26-30H,24-25H2,1-8H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene?

15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene has a molecular weight of 701.76 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-12,19,19,22,22-pentamethyl-4-phenyl-3-oxa-15-aza-1-boraheptacyclo[12.11.1.12,5.010,26.016,25.018,23.09,27]heptacosa-2(27),4,6,8,10(26),11,13,16,18(23),24-decaene is sourced from PubChem (CID 174091424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).