CID 157107555

C130H99BClN10O2P — CID 157107555

IUPAC—
SMILESCC1(C)OB(c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.P.[3H][3H].c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H41N5.C53H43BN2O2.C15H10ClN3.H3P.H2/c1-7-21-43(22-8-1)54-41-55(64-58(63-54)45-23-9-2-10-24-45)44-37-35-42(36-38-44)50-39-40-53-56(51-33-19-20-34-52(51)62(53,48-29-15-5-16-30-48)49-31-17-6-18-32-49)57(50)61-66-59(46-25-11-3-12-26-46)65-60(67-61)47-27-13-4-14-28-47;1-51(2)52(3,4)58-54(57-51)49-42(33-34-45-48(49)43-27-17-18-28-44(43)53(45,40-23-13-7-14-24-40)41-25-15-8-16-26-41)36-29-31-38(32-30-36)47-35-46(37-19-9-5-10-20-37)55-50(56-47)39-21-11-6-12-22-39;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-41H;5-35H,1-4H3;1-10H;1H3;1H/i;;;;1+2T
InChIKeyAGLXGHOTAGXLSK-MYJDPVRKSA-N
MW1914.55 g/mol
LogP30.66
Rot. Bonds18

About CID 157107555

CID 157107555 (PubChem CID 157107555) has the molecular formula C130H99BClN10O2P and a molecular weight of 1914.55 g/mol.

Molecular Properties

Compound NameCID 157107555
PubChem CID157107555
Molecular FormulaC130H99BClN10O2P
Molecular Weight1914.55 g/mol
Exact Mass1912.76
IUPAC Name—
SMILESCC1(C)OB(c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.P.[3H][3H].c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H41N5.C53H43BN2O2.C15H10ClN3.H3P.H2/c1-7-21-43(22-8-1)54-41-55(64-58(63-54)45-23-9-2-10-24-45)44-37-35-42(36-38-44)50-39-40-53-56(51-33-19-20-34-52(51)62(53,48-29-15-5-16-30-48)49-31-17-6-18-32-49)57(50)61-66-59(46-25-11-3-12-26-46)65-60(67-61)47-27-13-4-14-28-47;1-51(2)52(3,4)58-54(57-51)49-42(33-34-45-48(49)43-27-17-18-28-44(43)53(45,40-23-13-7-14-24-40)41-25-15-8-16-26-41)36-29-31-38(32-30-36)47-35-46(37-19-9-5-10-20-37)55-50(56-47)39-21-11-6-12-22-39;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-41H;5-35H,1-4H3;1-10H;1H3;1H/i;;;;1+2T
InChIKeyAGLXGHOTAGXLSK-MYJDPVRKSA-N
XLogP30.66
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.55
LogP ≤ 530.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157107555?
The IUPAC name of CID 157107555 (CID 157107555) is not available.
What is the SMILES notation for CID 157107555?
The canonical SMILES for CID 157107555 is CC1(C)OB(c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.P.[3H][3H].c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 157107555?
The InChIKey is AGLXGHOTAGXLSK-MYJDPVRKSA-N. The full InChI is InChI=1S/C62H41N5.C53H43BN2O2.C15H10ClN3.H3P.H2/c1-7-21-43(22-8-1)54-41-55(64-58(63-54)45-23-9-2-10-24-45)44-37-35-42(36-38-44)50-39-40-53-56(51-33-19-20-34-52(51)62(53,48-29-15-5-16-30-48)49-31-17-6-18-32-49)57(50)61-66-59(46-25-11-3-12-26-46)65-60(67-61)47-27-13-4-14-28-47;1-51(2)52(3,4)58-54(57-51)49-42(33-34-45-48(49)43-27-17-18-28-44(43)53(45,40-23-13-7-14-24-40)41-25-15-8-16-26-41)36-29-31-38(32-30-36)47-35-46(37-19-9-5-10-20-37)55-50(56-47)39-21-11-6-12-22-39;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-41H;5-35H,1-4H3;1-10H;1H3;1H/i;;;;1+2T.
What are the key properties of CID 157107555?
CID 157107555 has a molecular weight of 1914.55 g/mol, XLogP of 30.66, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157107555 is sourced from PubChem (CID 157107555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).