CID 157401028

C88H69BBrN10O4 — CID 157401028

IUPAC—
SMILESC.C.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B]
InChIInChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.2CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;2*1H4;
InChIKeyFCUHSUWOHPMHFR-UHFFFAOYSA-N
MW1421.30 g/mol
LogP22.36
Rot. Bonds11

About CID 157401028

CID 157401028 (PubChem CID 157401028) has the molecular formula C88H69BBrN10O4 and a molecular weight of 1421.30 g/mol.

Molecular Properties

Compound NameCID 157401028
PubChem CID157401028
Molecular FormulaC88H69BBrN10O4
Molecular Weight1421.30 g/mol
Exact Mass1419.48
IUPAC Name—
SMILESC.C.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B]
InChIInChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.2CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;2*1H4;
InChIKeyFCUHSUWOHPMHFR-UHFFFAOYSA-N
XLogP22.36
TPSA163.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.30
LogP ≤ 522.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-2-[3-[5-[3-(6-fluoro-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]pyrazin-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 141670486
9-(4-Methyl-2-pyridinyl)-2-[2,3,4-trifluoro-5-[5-[2,3,4-trifluoro-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670490
2-[3-Fluoro-5-[5-[3-fluoro-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 141670529
9-(5-Fluoro-2-pyridinyl)-2-[3-[5-[3-[9-(5-fluoro-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670551
2-[2-Fluoro-5-[5-[4-fluoro-3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 141670561
2-[2-Fluoro-5-[5-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 141670625
2-[5-[5-[2,4-Difluoro-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]-2,4-difluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 141670687
2-[4-Fluoro-3-[5-[2-fluoro-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 141670708
9-(4-Fluoro-2-pyridinyl)-2-[3-[5-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670800
9-(4-Methyl-2-pyridinyl)-2-[2,3,4-trifluoro-5-[5-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670853
9-(3,5-Difluoro-2-pyridinyl)-2-[3-[5-[3-[9-(3,5-difluoro-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670863
9-(3-Fluoro-2-pyridinyl)-2-[3-[5-[3-[9-(3-fluoro-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazole
CID 141670915

Frequently Asked Questions

What is the IUPAC name of CID 157401028?
The IUPAC name of CID 157401028 (CID 157401028) is not available.
What is the SMILES notation for CID 157401028?
The canonical SMILES for CID 157401028 is C.C.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B].
What is the InChIKey of CID 157401028?
The InChIKey is FCUHSUWOHPMHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.2CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;2*1H4;.
What are the key properties of CID 157401028?
CID 157401028 has a molecular weight of 1421.30 g/mol, XLogP of 22.36, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157401028 is sourced from PubChem (CID 157401028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).