CID 176862589

C83H50BN5 — CID 176862589

IUPAC—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4cc5c(cc43)N(c3ccccc3)c3cccc4c3B5c3cc5c(cc3N4c3ccccc3)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)n2)cc1
InChIInChI=1S/C83H50BN5/c1-5-24-51(25-6-1)79-85-80(52-26-7-2-8-27-52)87-81(86-79)53-44-45-61-58-34-15-20-39-66(58)83(69(61)46-53)68-41-22-17-36-60(68)63-48-73-77(50-71(63)83)89(55-30-11-4-12-31-55)75-43-23-42-74-78(75)84(73)72-47-62-59-35-16-21-40-67(59)82(70(62)49-76(72)88(74)54-28-9-3-10-29-54)64-37-18-13-32-56(64)57-33-14-19-38-65(57)82/h1-50H
InChIKeyYQPBNCAKIFRHAQ-UHFFFAOYSA-N
MW1128.16 g/mol
LogP17.64
Rot. Bonds5

About CID 176862589

CID 176862589 (PubChem CID 176862589) has the molecular formula C83H50BN5 and a molecular weight of 1128.16 g/mol.

Molecular Properties

Compound NameCID 176862589
PubChem CID176862589
Molecular FormulaC83H50BN5
Molecular Weight1128.16 g/mol
Exact Mass1127.42
IUPAC Name—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4cc5c(cc43)N(c3ccccc3)c3cccc4c3B5c3cc5c(cc3N4c3ccccc3)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)n2)cc1
InChIInChI=1S/C83H50BN5/c1-5-24-51(25-6-1)79-85-80(52-26-7-2-8-27-52)87-81(86-79)53-44-45-61-58-34-15-20-39-66(58)83(69(61)46-53)68-41-22-17-36-60(68)63-48-73-77(50-71(63)83)89(55-30-11-4-12-31-55)75-43-23-42-74-78(75)84(73)72-47-62-59-35-16-21-40-67(59)82(70(62)49-76(72)88(74)54-28-9-3-10-29-54)64-37-18-13-32-56(64)57-33-14-19-38-65(57)82/h1-50H
InChIKeyYQPBNCAKIFRHAQ-UHFFFAOYSA-N
XLogP17.64
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.16
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915
10-phenyl-2'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 160589680
2'-[3-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
2'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263896
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317378
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793
12,18-diphenyl-15-(9,9'-spirobi[fluorene]-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 170670030
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203

Frequently Asked Questions

What is the IUPAC name of CID 176862589?
The IUPAC name of CID 176862589 (CID 176862589) is not available.
What is the SMILES notation for CID 176862589?
The canonical SMILES for CID 176862589 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4cc5c(cc43)N(c3ccccc3)c3cccc4c3B5c3cc5c(cc3N4c3ccccc3)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)n2)cc1.
What is the InChIKey of CID 176862589?
The InChIKey is YQPBNCAKIFRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50BN5/c1-5-24-51(25-6-1)79-85-80(52-26-7-2-8-27-52)87-81(86-79)53-44-45-61-58-34-15-20-39-66(58)83(69(61)46-53)68-41-22-17-36-60(68)63-48-73-77(50-71(63)83)89(55-30-11-4-12-31-55)75-43-23-42-74-78(75)84(73)72-47-62-59-35-16-21-40-67(59)82(70(62)49-76(72)88(74)54-28-9-3-10-29-54)64-37-18-13-32-56(64)57-33-14-19-38-65(57)82/h1-50H.
What are the key properties of CID 176862589?
CID 176862589 has a molecular weight of 1128.16 g/mol, XLogP of 17.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176862589 is sourced from PubChem (CID 176862589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).