CID 162174755

C104H82BBr2O5 — CID 162174755

IUPAC—
SMILESC.C.CC1(C)c2cc(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc4oc5ccc(-c6ccccc6)cc5c4c2)ccc1-3.CC1(C)c2cc(Br)ccc2-c2ccc3c(c21)C(C)(C)c1cc(Br)ccc1-3.O[B]Oc1ccc2oc3ccc(-c4ccccc4)cc3c2c1
InChIInChI=1S/C60H42O2.C24H20Br2.C18H12BO3.2CH4/c1-59(2)51-33-41(39-19-27-55-49(31-39)47-29-37(17-25-53(47)61-55)35-11-7-5-8-12-35)15-21-43(51)45-23-24-46-44-22-16-42(34-52(44)60(3,4)58(46)57(45)59)40-20-28-56-50(32-40)48-30-38(18-26-54(48)62-56)36-13-9-6-10-14-36;1-23(2)19-11-13(25)5-7-15(19)17-9-10-18-16-8-6-14(26)12-20(16)24(3,4)22(18)21(17)23;20-19-22-14-7-9-18-16(11-14)15-10-13(6-8-17(15)21-18)12-4-2-1-3-5-12;;/h5-34H,1-4H3;5-12H,1-4H3;1-11,20H;2*1H4
InChIKeyWCXRXWLBEKTHAE-UHFFFAOYSA-N
MW1582.41 g/mol
LogP30.02
Rot. Bonds7

About CID 162174755

CID 162174755 (PubChem CID 162174755) has the molecular formula C104H82BBr2O5 and a molecular weight of 1582.41 g/mol.

Molecular Properties

Compound NameCID 162174755
PubChem CID162174755
Molecular FormulaC104H82BBr2O5
Molecular Weight1582.41 g/mol
Exact Mass1579.46
IUPAC Name—
SMILESC.C.CC1(C)c2cc(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc4oc5ccc(-c6ccccc6)cc5c4c2)ccc1-3.CC1(C)c2cc(Br)ccc2-c2ccc3c(c21)C(C)(C)c1cc(Br)ccc1-3.O[B]Oc1ccc2oc3ccc(-c4ccccc4)cc3c2c1
InChIInChI=1S/C60H42O2.C24H20Br2.C18H12BO3.2CH4/c1-59(2)51-33-41(39-19-27-55-49(31-39)47-29-37(17-25-53(47)61-55)35-11-7-5-8-12-35)15-21-43(51)45-23-24-46-44-22-16-42(34-52(44)60(3,4)58(46)57(45)59)40-20-28-56-50(32-40)48-30-38(18-26-54(48)62-56)36-13-9-6-10-14-36;1-23(2)19-11-13(25)5-7-15(19)17-9-10-18-16-8-6-14(26)12-20(16)24(3,4)22(18)21(17)23;20-19-22-14-7-9-18-16(11-14)15-10-13(6-8-17(15)21-18)12-4-2-1-3-5-12;;/h5-34H,1-4H3;5-12H,1-4H3;1-11,20H;2*1H4
InChIKeyWCXRXWLBEKTHAE-UHFFFAOYSA-N
XLogP30.02
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.41
LogP ≤ 530.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162174755?
The IUPAC name of CID 162174755 (CID 162174755) is not available.
What is the SMILES notation for CID 162174755?
The canonical SMILES for CID 162174755 is C.C.CC1(C)c2cc(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc4oc5ccc(-c6ccccc6)cc5c4c2)ccc1-3.CC1(C)c2cc(Br)ccc2-c2ccc3c(c21)C(C)(C)c1cc(Br)ccc1-3.O[B]Oc1ccc2oc3ccc(-c4ccccc4)cc3c2c1.
What is the InChIKey of CID 162174755?
The InChIKey is WCXRXWLBEKTHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42O2.C24H20Br2.C18H12BO3.2CH4/c1-59(2)51-33-41(39-19-27-55-49(31-39)47-29-37(17-25-53(47)61-55)35-11-7-5-8-12-35)15-21-43(51)45-23-24-46-44-22-16-42(34-52(44)60(3,4)58(46)57(45)59)40-20-28-56-50(32-40)48-30-38(18-26-54(48)62-56)36-13-9-6-10-14-36;1-23(2)19-11-13(25)5-7-15(19)17-9-10-18-16-8-6-14(26)12-20(16)24(3,4)22(18)21(17)23;20-19-22-14-7-9-18-16(11-14)15-10-13(6-8-17(15)21-18)12-4-2-1-3-5-12;;/h5-34H,1-4H3;5-12H,1-4H3;1-11,20H;2*1H4.
What are the key properties of CID 162174755?
CID 162174755 has a molecular weight of 1582.41 g/mol, XLogP of 30.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162174755 is sourced from PubChem (CID 162174755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).