benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane

C76H66B2N2 — CID 174010575

IUPACbenzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3ccc4c(c3)ncc3ccc5ccccc5c34)c2)c2c(C)cc(CCc3cc(C)c(B(c4c(C)cc(C)cc4C)c4cc5cnc6ccccc6c5c5ccccc45)c(C)c3)cc2C)c(C)c1
InChIInChI=1S/C76H66B2N2/c1-45-32-47(3)73(48(4)33-45)77(62-20-17-19-58(40-62)59-30-31-67-70(42-59)80-43-60-29-28-57-18-11-12-21-63(57)71(60)67)74-51(7)36-55(37-52(74)8)26-27-56-38-53(9)76(54(10)39-56)78(75-49(5)34-46(2)35-50(75)6)68-41-61-44-79-69-25-16-15-24-66(69)72(61)65-23-14-13-22-64(65)68/h11-25,28-44H,26-27H2,1-10H3
InChIKeyHJJOVRIWLDYVOL-UHFFFAOYSA-N
MW1029.00 g/mol
LogP14.96
Rot. Bonds10

About benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane

benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane (PubChem CID 174010575) has the molecular formula C76H66B2N2 and a molecular weight of 1029.00 g/mol. Its IUPAC name is benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Namebenzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane
PubChem CID174010575
Molecular FormulaC76H66B2N2
Molecular Weight1029.00 g/mol
Exact Mass1028.54
IUPAC Namebenzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3ccc4c(c3)ncc3ccc5ccccc5c34)c2)c2c(C)cc(CCc3cc(C)c(B(c4c(C)cc(C)cc4C)c4cc5cnc6ccccc6c5c5ccccc45)c(C)c3)cc2C)c(C)c1
InChIInChI=1S/C76H66B2N2/c1-45-32-47(3)73(48(4)33-45)77(62-20-17-19-58(40-62)59-30-31-67-70(42-59)80-43-60-29-28-57-18-11-12-21-63(57)71(60)67)74-51(7)36-55(37-52(74)8)26-27-56-38-53(9)76(54(10)39-56)78(75-49(5)34-46(2)35-50(75)6)68-41-61-44-79-69-25-16-15-24-66(69)72(61)65-23-14-13-22-64(65)68/h11-25,28-44H,26-27H2,1-10H3
InChIKeyHJJOVRIWLDYVOL-UHFFFAOYSA-N
XLogP14.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.00
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

[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
(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
CID 164784193
10-methylphenanthridine
CID 101052009
12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
CID 177471421
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
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
CID 177073815
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
(3-benzo[k]phenanthridin-9-ylphenyl)-triphenylsilane
CID 164784165
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
benzo[k]phenanthridine;isoquinoline
CID 67914193
2-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087429
bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
CID 164784151

Frequently Asked Questions

What is the IUPAC name of benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane?
The IUPAC name of benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane (CID 174010575) is benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3ccc4c(c3)ncc3ccc5ccccc5c34)c2)c2c(C)cc(CCc3cc(C)c(B(c4c(C)cc(C)cc4C)c4cc5cnc6ccccc6c5c5ccccc45)c(C)c3)cc2C)c(C)c1.
What is the InChIKey of benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane?
The InChIKey is HJJOVRIWLDYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66B2N2/c1-45-32-47(3)73(48(4)33-45)77(62-20-17-19-58(40-62)59-30-31-67-70(42-59)80-43-60-29-28-57-18-11-12-21-63(57)71(60)67)74-51(7)36-55(37-52(74)8)26-27-56-38-53(9)76(54(10)39-56)78(75-49(5)34-46(2)35-50(75)6)68-41-61-44-79-69-25-16-15-24-66(69)72(61)65-23-14-13-22-64(65)68/h11-25,28-44H,26-27H2,1-10H3.
What are the key properties of benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane?
benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane has a molecular weight of 1029.00 g/mol, XLogP of 14.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 174010575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).