CID 159032600

C172H113BCl2N10- — CID 159032600

IUPAC—
SMILESC#C.Clc1cccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)nc(-c3cccc(Cl)c3)n2)c1.[B].[H-].c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)nc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3)c2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C100H64N6.C40H26Cl2N2.C30H20N2.C2H2.B.H/c1-5-24-65(25-6-1)75-55-76(66-26-7-2-8-27-66)57-77(56-75)67-28-21-29-72(54-67)90-64-91(73-30-22-36-80(58-73)105-94-44-19-15-40-84(94)88-62-70(48-52-98(88)105)68-46-50-96-86(60-68)82-38-13-17-42-92(82)103(96)78-32-9-3-10-33-78)102-100(101-90)74-31-23-37-81(59-74)106-95-45-20-16-41-85(95)89-63-71(49-53-99(89)106)69-47-51-97-87(61-69)83-39-14-18-43-93(83)104(97)79-34-11-4-12-35-79;41-36-18-8-16-31(24-36)39-26-38(43-40(44-39)32-17-9-19-37(42)25-32)30-15-7-14-29(20-30)35-22-33(27-10-3-1-4-11-27)21-34(23-35)28-12-5-2-6-13-28;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;1-2;;/h1-64H;1-26H;1-19,31H;1-2H;;/q;;;;;-1
InChIKeyQLEGISUVSAQVQV-UHFFFAOYSA-N
MW2401.58 g/mol
LogP46.05
Rot. Bonds20

About CID 159032600

CID 159032600 (PubChem CID 159032600) has the molecular formula C172H113BCl2N10- and a molecular weight of 2401.58 g/mol.

Molecular Properties

Compound NameCID 159032600
PubChem CID159032600
Molecular FormulaC172H113BCl2N10-
Molecular Weight2401.58 g/mol
Exact Mass2398.86
IUPAC Name—
SMILESC#C.Clc1cccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)nc(-c3cccc(Cl)c3)n2)c1.[B].[H-].c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)nc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3)c2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C100H64N6.C40H26Cl2N2.C30H20N2.C2H2.B.H/c1-5-24-65(25-6-1)75-55-76(66-26-7-2-8-27-66)57-77(56-75)67-28-21-29-72(54-67)90-64-91(73-30-22-36-80(58-73)105-94-44-19-15-40-84(94)88-62-70(48-52-98(88)105)68-46-50-96-86(60-68)82-38-13-17-42-92(82)103(96)78-32-9-3-10-33-78)102-100(101-90)74-31-23-37-81(59-74)106-95-45-20-16-41-85(95)89-63-71(49-53-99(89)106)69-47-51-97-87(61-69)83-39-14-18-43-93(83)104(97)79-34-11-4-12-35-79;41-36-18-8-16-31(24-36)39-26-38(43-40(44-39)32-17-9-19-37(42)25-32)30-15-7-14-29(20-30)35-22-33(27-10-3-1-4-11-27)21-34(23-35)28-12-5-2-6-13-28;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;1-2;;/h1-64H;1-26H;1-19,31H;1-2H;;/q;;;;;-1
InChIKeyQLEGISUVSAQVQV-UHFFFAOYSA-N
XLogP46.05
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms185
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002401.58
LogP ≤ 546.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole;3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole;3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 157469186
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-(9H-carbazol-3-yl)-9-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 118699073
3-[9-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]carbazol-3-yl]-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 145309043
3-[4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole;3-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 167546281
3-[9-[3-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 157196382
9-[4-[3-(3,5-diphenylphenyl)-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole;9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole;9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole;9-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]phenyl]carbazole;9-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 158622941
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389

Frequently Asked Questions

What is the IUPAC name of CID 159032600?
The IUPAC name of CID 159032600 (CID 159032600) is not available.
What is the SMILES notation for CID 159032600?
The canonical SMILES for CID 159032600 is C#C.Clc1cccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)nc(-c3cccc(Cl)c3)n2)c1.[B].[H-].c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)nc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3)c2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.
What is the InChIKey of CID 159032600?
The InChIKey is QLEGISUVSAQVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H64N6.C40H26Cl2N2.C30H20N2.C2H2.B.H/c1-5-24-65(25-6-1)75-55-76(66-26-7-2-8-27-66)57-77(56-75)67-28-21-29-72(54-67)90-64-91(73-30-22-36-80(58-73)105-94-44-19-15-40-84(94)88-62-70(48-52-98(88)105)68-46-50-96-86(60-68)82-38-13-17-42-92(82)103(96)78-32-9-3-10-33-78)102-100(101-90)74-31-23-37-81(59-74)106-95-45-20-16-41-85(95)89-63-71(49-53-99(89)106)69-47-51-97-87(61-69)83-39-14-18-43-93(83)104(97)79-34-11-4-12-35-79;41-36-18-8-16-31(24-36)39-26-38(43-40(44-39)32-17-9-19-37(42)25-32)30-15-7-14-29(20-30)35-22-33(27-10-3-1-4-11-27)21-34(23-35)28-12-5-2-6-13-28;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;1-2;;/h1-64H;1-26H;1-19,31H;1-2H;;/q;;;;;-1.
What are the key properties of CID 159032600?
CID 159032600 has a molecular weight of 2401.58 g/mol, XLogP of 46.05, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159032600 is sourced from PubChem (CID 159032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).