CID 158142672

C90H55BClN6O4S2 — CID 158142672

IUPAC—
SMILESO[B]Oc1cccc2c1oc1c(-c3ccccc3)cccc12.[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5c(-c7ccccc7)cccc56)n4)cccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(Cl)nc(-c5ccccc5)n4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS.C27H16ClN3S.C18H12BO3/c1-4-14-28(15-5-1)31-20-10-22-33-34-23-12-26-37(40(34)49-39(31)33)44-46-43(30-18-8-3-9-19-30)47-45(48-44)38-27-13-25-36-35-24-11-21-32(41(35)50-42(36)38)29-16-6-2-7-17-29;28-27-30-25(18-11-5-2-6-12-18)29-26(31-27)22-16-8-15-21-20-14-7-13-19(23(20)32-24(21)22)17-9-3-1-4-10-17;20-19-22-16-11-5-10-15-14-9-4-8-13(17(14)21-18(15)16)12-6-2-1-3-7-12/h1-27H;1-16H;1-11,20H/i2D,6D,7D,16D,17D;1D,3D,4D,9D,10D;
InChIKeyBIBGWXUMMYMQJZ-UFACYCFGSA-N
MW1404.93 g/mol
LogP24.53
Rot. Bonds11

About CID 158142672

CID 158142672 (PubChem CID 158142672) has the molecular formula C90H55BClN6O4S2 and a molecular weight of 1404.93 g/mol.

Molecular Properties

Compound NameCID 158142672
PubChem CID158142672
Molecular FormulaC90H55BClN6O4S2
Molecular Weight1404.93 g/mol
Exact Mass1403.41
IUPAC Name—
SMILESO[B]Oc1cccc2c1oc1c(-c3ccccc3)cccc12.[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5c(-c7ccccc7)cccc56)n4)cccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(Cl)nc(-c5ccccc5)n4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS.C27H16ClN3S.C18H12BO3/c1-4-14-28(15-5-1)31-20-10-22-33-34-23-12-26-37(40(34)49-39(31)33)44-46-43(30-18-8-3-9-19-30)47-45(48-44)38-27-13-25-36-35-24-11-21-32(41(35)50-42(36)38)29-16-6-2-7-17-29;28-27-30-25(18-11-5-2-6-12-18)29-26(31-27)22-16-8-15-21-20-14-7-13-19(23(20)32-24(21)22)17-9-3-1-4-10-17;20-19-22-16-11-5-10-15-14-9-4-8-13(17(14)21-18(15)16)12-6-2-1-3-7-12/h1-27H;1-16H;1-11,20H/i2D,6D,7D,16D,17D;1D,3D,4D,9D,10D;
InChIKeyBIBGWXUMMYMQJZ-UFACYCFGSA-N
XLogP24.53
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.93
LogP ≤ 524.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138505665
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769947
2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
CID 168953715
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 168770379
2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 153494950
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
CID 167555829
CID 167555829
2-chloro-4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 176627431
2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 164788714
2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-chloro-4-phenyl-6-[6-(8-phenylnaphthalen-2-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 138519314
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 153494941

Frequently Asked Questions

What is the IUPAC name of CID 158142672?
The IUPAC name of CID 158142672 (CID 158142672) is not available.
What is the SMILES notation for CID 158142672?
The canonical SMILES for CID 158142672 is O[B]Oc1cccc2c1oc1c(-c3ccccc3)cccc12.[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5c(-c7ccccc7)cccc56)n4)cccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4nc(Cl)nc(-c5ccccc5)n4)cccc23)c([2H])c1[2H].
What is the InChIKey of CID 158142672?
The InChIKey is BIBGWXUMMYMQJZ-UFACYCFGSA-N. The full InChI is InChI=1S/C45H27N3OS.C27H16ClN3S.C18H12BO3/c1-4-14-28(15-5-1)31-20-10-22-33-34-23-12-26-37(40(34)49-39(31)33)44-46-43(30-18-8-3-9-19-30)47-45(48-44)38-27-13-25-36-35-24-11-21-32(41(35)50-42(36)38)29-16-6-2-7-17-29;28-27-30-25(18-11-5-2-6-12-18)29-26(31-27)22-16-8-15-21-20-14-7-13-19(23(20)32-24(21)22)17-9-3-1-4-10-17;20-19-22-16-11-5-10-15-14-9-4-8-13(17(14)21-18(15)16)12-6-2-1-3-7-12/h1-27H;1-16H;1-11,20H/i2D,6D,7D,16D,17D;1D,3D,4D,9D,10D;.
What are the key properties of CID 158142672?
CID 158142672 has a molecular weight of 1404.93 g/mol, XLogP of 24.53, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142672 is sourced from PubChem (CID 158142672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).