[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane

C45H34BN — CID 164784215

IUPAC[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane
SMILESCc1ccc(B(c2ccc(-c3nc4ccccc4c4c3cc3ccc5cccc6ccc4c3c56)cc2)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C45H34BN/c1-27-12-22-39(29(3)24-27)46(40-23-13-28(2)25-30(40)4)35-19-16-33(17-20-35)45-38-26-34-15-14-31-8-7-9-32-18-21-37(43(34)42(31)32)44(38)36-10-5-6-11-41(36)47-45/h5-26H,1-4H3
InChIKeyCMXLUSCIZMZPPN-UHFFFAOYSA-N
MW599.59 g/mol
LogP9.70
Rot. Bonds4

About [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane

[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane (PubChem CID 164784215) has the molecular formula C45H34BN and a molecular weight of 599.59 g/mol. Its IUPAC name is [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane.

Molecular Properties

Compound Name[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane
PubChem CID164784215
Molecular FormulaC45H34BN
Molecular Weight599.59 g/mol
Exact Mass599.28
IUPAC Name[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane
SMILESCc1ccc(B(c2ccc(-c3nc4ccccc4c4c3cc3ccc5cccc6ccc4c3c56)cc2)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C45H34BN/c1-27-12-22-39(29(3)24-27)46(40-23-13-28(2)25-30(40)4)35-19-16-33(17-20-35)45-38-26-34-15-14-31-8-7-9-32-18-21-37(43(34)42(31)32)44(38)36-10-5-6-11-41(36)47-45/h5-26H,1-4H3
InChIKeyCMXLUSCIZMZPPN-UHFFFAOYSA-N
XLogP9.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane with MolForge

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Related Compounds

(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
CID 164784193
10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 163741224
[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane
CID 165057159
benzo[k]phenanthridin-6-yl-bis(4-tert-butylphenyl)borane;(3-benzo[k]phenanthridin-6-ylphenyl)-bis(4-tert-butylphenyl)borane;(4-benzo[k]phenanthridin-6-ylphenyl)-bis(4-tert-butylphenyl)borane
CID 165048278
bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
CID 164784151
6-(4-methylphenyl)phenanthridine
CID 10707098
12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176197
7-methyl-6-(4-methylphenyl)phenanthridine
CID 135007702
(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine
CID 157242457
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
9-diphenylphosphoryl-6-(4-fluorophenyl)benzo[k]phenanthridine;9-(4-diphenylphosphorylnaphthalen-1-yl)-6-(4-fluorophenyl)benzo[k]phenanthridine;9-(6-diphenylphosphorylnaphthalen-2-yl)-6-(4-fluorophenyl)benzo[k]phenanthridine;9-(4-diphenylphosphorylphenyl)-6-(4-fluorophenyl)benzo[k]phenanthridine;[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-bis(2,4,6-trimethylphenyl)borane;[4-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 158421534
10-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenylphenanthridine;10-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenylphenanthridine
CID 161033409

Frequently Asked Questions

What is the IUPAC name of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane?
The IUPAC name of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane (CID 164784215) is [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane.
What is the SMILES notation for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane?
The canonical SMILES for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane is Cc1ccc(B(c2ccc(-c3nc4ccccc4c4c3cc3ccc5cccc6ccc4c3c56)cc2)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane?
The InChIKey is CMXLUSCIZMZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34BN/c1-27-12-22-39(29(3)24-27)46(40-23-13-28(2)25-30(40)4)35-19-16-33(17-20-35)45-38-26-34-15-14-31-8-7-9-32-18-21-37(43(34)42(31)32)44(38)36-10-5-6-11-41(36)47-45/h5-26H,1-4H3.
What are the key properties of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane?
[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane has a molecular weight of 599.59 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane is sourced from PubChem (CID 164784215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).