CID 165165371

C72H65BN2 — CID 165165371

IUPAC—
SMILESc1ccc(-c2cccc(-c3cc4c5c(c3)N3c6ccccc6C6(c7ccc8c(c73)B5c3c(ccc5c3N4c3ccccc3C53C4CC5CC(C4)CC3C5)C83C4CC5CC(C4)CC3C5)C3CC4CC(C3)CC6C4)c2)cc1
InChIInChI=1S/C72H65BN2/c1-2-9-45(10-3-1)46-11-8-12-47(36-46)48-37-63-67-64(38-48)75-62-16-7-5-14-56(62)71(51-28-41-22-42(30-51)31-52(71)29-41)60-20-18-58-66(69(60)75)73(67)65-57(72(58)53-32-43-23-44(34-53)35-54(72)33-43)17-19-59-68(65)74(63)61-15-6-4-13-55(61)70(59)49-24-39-21-40(26-49)27-50(70)25-39/h1-20,36-44,49-54H,21-35H2
InChIKeyQLERKJVVCSJGHW-UHFFFAOYSA-N
MW969.14 g/mol
LogP15.27
Rot. Bonds2

About CID 165165371

CID 165165371 (PubChem CID 165165371) has the molecular formula C72H65BN2 and a molecular weight of 969.14 g/mol.

Molecular Properties

Compound NameCID 165165371
PubChem CID165165371
Molecular FormulaC72H65BN2
Molecular Weight969.14 g/mol
Exact Mass968.52
IUPAC Name—
SMILESc1ccc(-c2cccc(-c3cc4c5c(c3)N3c6ccccc6C6(c7ccc8c(c73)B5c3c(ccc5c3N4c3ccccc3C53C4CC5CC(C4)CC3C5)C83C4CC5CC(C4)CC3C5)C3CC4CC(C3)CC6C4)c2)cc1
InChIInChI=1S/C72H65BN2/c1-2-9-45(10-3-1)46-11-8-12-47(36-46)48-37-63-67-64(38-48)75-62-16-7-5-14-56(62)71(51-28-41-22-42(30-51)31-52(71)29-41)60-20-18-58-66(69(60)75)73(67)65-57(72(58)53-32-43-23-44(34-53)35-54(72)33-43)17-19-59-68(65)74(63)61-15-6-4-13-55(61)70(59)49-24-39-21-40(26-49)27-50(70)25-39/h1-20,36-44,49-54H,21-35H2
InChIKeyQLERKJVVCSJGHW-UHFFFAOYSA-N
XLogP15.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.14
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 165165371 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(3-dibenzothiophen-2-ylphenyl)-5-(4-ethylphenyl)-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165214
2-phenyl-5-[3-[3-(10-phenylspiro[acridine-9,2'-adamantane]-3-yl)phenyl]phenyl]-1,3,4-oxadiazole
CID 166018027
8-(3-carbazol-9-ylphenyl)-14-(4-phenylphenyl)-11-propan-2-ylspiro[8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-22,2'-adamantane]
CID 165165303
5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165231
[3-[4,6-di(spiro[acridine-9,2'-adamantane]-10-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 171600909
6-tert-butyl-9-(3-tert-butylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165215
9-(4-ethylphenyl)-7-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165305
5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165319
9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165346
12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine
CID 165165251
10-[4-[3-(2-phenylpropan-2-yl)phenyl]-6-spiro[acridine-9,2'-adamantane]-10-yl-1,3,5-triazin-2-yl]spiro[acridine-9,2'-adamantane]
CID 163853428
9-(3-tert-butylphenyl)-5-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165235

Frequently Asked Questions

What is the IUPAC name of CID 165165371?
The IUPAC name of CID 165165371 (CID 165165371) is not available.
What is the SMILES notation for CID 165165371?
The canonical SMILES for CID 165165371 is c1ccc(-c2cccc(-c3cc4c5c(c3)N3c6ccccc6C6(c7ccc8c(c73)B5c3c(ccc5c3N4c3ccccc3C53C4CC5CC(C4)CC3C5)C83C4CC5CC(C4)CC3C5)C3CC4CC(C3)CC6C4)c2)cc1.
What is the InChIKey of CID 165165371?
The InChIKey is QLERKJVVCSJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H65BN2/c1-2-9-45(10-3-1)46-11-8-12-47(36-46)48-37-63-67-64(38-48)75-62-16-7-5-14-56(62)71(51-28-41-22-42(30-51)31-52(71)29-41)60-20-18-58-66(69(60)75)73(67)65-57(72(58)53-32-43-23-44(34-53)35-54(72)33-43)17-19-59-68(65)74(63)61-15-6-4-13-55(61)70(59)49-24-39-21-40(26-49)27-50(70)25-39/h1-20,36-44,49-54H,21-35H2.
What are the key properties of CID 165165371?
CID 165165371 has a molecular weight of 969.14 g/mol, XLogP of 15.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165165371 is sourced from PubChem (CID 165165371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).