CID 163474295

C186H188BBrFN2O6S — CID 163474295

IUPAC—

SMILESC.C.C.C.C.CC1(C)C(=O)c2ccccc2-c2ccccc21.CC1(C)c2cc(Cc3ccc(-c4ccccc4)cc3)ccc2-c2cc3ccccc3cc21.CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)ccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc(Br)cc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)O.CC1(O)c2ccccc2-c2ccccc2C1(C)O.O=C1C(=O)c2ccccc2-c2ccccc21.[2H]CF.[B]=NS

InChIInChI=1S/C49H43N.C32H26.C18H19Br.C18H20.C17H18O.C16H16O2.C16H14O.C14H8O2.CH3F.5CH4.BHNS/c1-47(2)44-29-35-17-11-10-16-34(35)28-42(44)41-27-25-37(30-45(41)47)50(36-22-20-33(21-23-36)32-14-8-7-9-15-32)38-24-26-40-39-18-12-13-19-43(39)48(3,4)49(5,6)46(40)31-38;1-32(2)30-19-23(18-22-12-15-25(16-13-22)24-8-4-3-5-9-24)14-17-28(30)29-20-26-10-6-7-11-27(26)21-31(29)32;1-17(2)15-8-6-5-7-13(15)14-10-9-12(19)11-16(14)18(17,3)4;1-17(2)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17,3)4;1-16(2)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16,3)18;1-15(17)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15,2)18;1-16(2)14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)17;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2;;;;;;1-2-3/h7-31H,1-6H3;3-17,19-21H,18H2,1-2H3;5-11H,1-4H3;5-12H,1-4H3;4-11,18H,1-3H3;3-10,17-18H,1-2H3;3-10H,1-2H3;1-8H;1H3;5*1H4;3H/i;;;;;;;;1D;;;;;;

InChIKeyAIYIPHDQRVXADQ-SMRISJSNSA-N

MW2690.35 g/mol

LogP49.67

Rot. Bonds7

About CID 163474295

CID 163474295 (PubChem CID 163474295) has the molecular formula C186H188BBrFN2O6S and a molecular weight of 2690.35 g/mol.

Molecular Properties

Compound Name	CID 163474295
PubChem CID	163474295
Molecular Formula	C186H188BBrFN2O6S
Molecular Weight	2690.35 g/mol
Exact Mass	2687.35
IUPAC Name	—
SMILES	C.C.C.C.C.CC1(C)C(=O)c2ccccc2-c2ccccc21.CC1(C)c2cc(Cc3ccc(-c4ccccc4)cc3)ccc2-c2cc3ccccc3cc21.CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)ccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc(Br)cc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)O.CC1(O)c2ccccc2-c2ccccc2C1(C)O.O=C1C(=O)c2ccccc2-c2ccccc21.[2H]CF.[B]=NS
InChI	InChI=1S/C49H43N.C32H26.C18H19Br.C18H20.C17H18O.C16H16O2.C16H14O.C14H8O2.CH3F.5CH4.BHNS/c1-47(2)44-29-35-17-11-10-16-34(35)28-42(44)41-27-25-37(30-45(41)47)50(36-22-20-33(21-23-36)32-14-8-7-9-15-32)38-24-26-40-39-18-12-13-19-43(39)48(3,4)49(5,6)46(40)31-38;1-32(2)30-19-23(18-22-12-15-25(16-13-22)24-8-4-3-5-9-24)14-17-28(30)29-20-26-10-6-7-11-27(26)21-31(29)32;1-17(2)15-8-6-5-7-13(15)14-10-9-12(19)11-16(14)18(17,3)4;1-17(2)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17,3)4;1-16(2)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16,3)18;1-15(17)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15,2)18;1-16(2)14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)17;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2;;;;;;1-2-3/h7-31H,1-6H3;3-17,19-21H,18H2,1-2H3;5-11H,1-4H3;5-12H,1-4H3;4-11,18H,1-3H3;3-10,17-18H,1-2H3;3-10H,1-2H3;1-8H;1H3;5*1H4;3H/i;;;;;;;;1D;;;;;;
InChIKey	AIYIPHDQRVXADQ-SMRISJSNSA-N
XLogP	49.67
TPSA	127.50 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	198
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2690.35
LogP ≤ 5	49.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163474295?

The IUPAC name of CID 163474295 (CID 163474295) is not available.

What is the SMILES notation for CID 163474295?

The canonical SMILES for CID 163474295 is C.C.C.C.C.CC1(C)C(=O)c2ccccc2-c2ccccc21.CC1(C)c2cc(Cc3ccc(-c4ccccc4)cc3)ccc2-c2cc3ccccc3cc21.CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)ccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc(Br)cc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)C.CC1(C)c2ccccc2-c2ccccc2C1(C)O.CC1(O)c2ccccc2-c2ccccc2C1(C)O.O=C1C(=O)c2ccccc2-c2ccccc21.[2H]CF.[B]=NS.

What is the InChIKey of CID 163474295?

The InChIKey is AIYIPHDQRVXADQ-SMRISJSNSA-N. The full InChI is InChI=1S/C49H43N.C32H26.C18H19Br.C18H20.C17H18O.C16H16O2.C16H14O.C14H8O2.CH3F.5CH4.BHNS/c1-47(2)44-29-35-17-11-10-16-34(35)28-42(44)41-27-25-37(30-45(41)47)50(36-22-20-33(21-23-36)32-14-8-7-9-15-32)38-24-26-40-39-18-12-13-19-43(39)48(3,4)49(5,6)46(40)31-38;1-32(2)30-19-23(18-22-12-15-25(16-13-22)24-8-4-3-5-9-24)14-17-28(30)29-20-26-10-6-7-11-27(26)21-31(29)32;1-17(2)15-8-6-5-7-13(15)14-10-9-12(19)11-16(14)18(17,3)4;1-17(2)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17,3)4;1-16(2)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16,3)18;1-15(17)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15,2)18;1-16(2)14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)17;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2;;;;;;1-2-3/h7-31H,1-6H3;3-17,19-21H,18H2,1-2H3;5-11H,1-4H3;5-12H,1-4H3;4-11,18H,1-3H3;3-10,17-18H,1-2H3;3-10H,1-2H3;1-8H;1H3;5*1H4;3H/i;;;;;;;;1D;;;;;;.

What are the key properties of CID 163474295?

CID 163474295 has a molecular weight of 2690.35 g/mol, XLogP of 49.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163474295 is sourced from PubChem (CID 163474295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).