CID 163950295

C208H186N6O2 — CID 163950295

IUPAC—

SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C2(c3cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5cc3-4)C3CC4CC(C3)CC2C4)c2ccc3c(c2)oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2ccc3c(c2c1)C1(c2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4c(c2-3)C2(CCCCC2)c2ccccc2-4)C2CC3CC(C2)CC1C3.[2H]C([2H])([2H])c1ccc(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(c2-3)C2(c3cc5cc(N(c6ccc(C([2H])([2H])[2H])cc6)c6ccc(C([2H])([2H])[2H])cc6)ccc5cc3-4)C3CC4CC(C3)CC2C4)cc1

InChIInChI=1S/C79H70N2O2.C66H58N2.C63H58N2/c1-76(2,3)50-18-23-54(24-19-50)80(58-28-31-63-61-13-9-11-15-72(61)82-74(63)42-58)56-22-17-48-39-65-67-44-69-66(45-71(67)79(70(65)40-49(48)38-56)52-34-46-33-47(36-52)37-53(79)35-46)60-30-27-57(41-68(60)78(69,7)8)81(55-25-20-51(21-26-55)77(4,5)6)59-29-32-64-62-14-10-12-16-73(62)83-75(64)43-59;1-37-12-20-56-50(26-37)51-27-38(2)13-21-57(51)67(56)46-18-16-43-17-19-48-61-55(66(63(48)49(43)35-46)44-31-41-30-42(33-44)34-45(66)32-41)36-60(62-47-10-6-7-11-54(47)65(64(61)62)24-8-5-9-25-65)68-58-22-14-39(3)28-52(58)53-29-40(4)15-23-59(53)68;1-38-7-16-48(17-8-38)64(49-18-9-39(2)10-19-49)52-24-15-44-35-56-54-27-28-57-60(61(54)63(59(56)36-45(44)34-52)46-30-42-29-43(32-46)33-47(63)31-42)55-26-25-53(37-58(55)62(57,5)6)65(50-20-11-40(3)12-21-50)51-22-13-41(4)14-23-51/h9-32,38-47,52-53H,33-37H2,1-8H3;6-7,10-23,26-29,35-36,41-42,44-45H,5,8-9,24-25,30-34H2,1-4H3;7-28,34-37,42-43,46-47H,29-33H2,1-6H3/i;;1D3,2D3,3D3,4D3

InChIKeyRYSRHXKWNUUNOB-PAUZEICASA-N

MW2813.89 g/mol

LogP56.46

Rot. Bonds18

About CID 163950295

CID 163950295 (PubChem CID 163950295) has the molecular formula C208H186N6O2 and a molecular weight of 2813.89 g/mol.

Molecular Properties

Compound Name	CID 163950295
PubChem CID	163950295
Molecular Formula	C208H186N6O2
Molecular Weight	2813.89 g/mol
Exact Mass	2811.54
IUPAC Name	—
SMILES	CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C2(c3cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5cc3-4)C3CC4CC(C3)CC2C4)c2ccc3c(c2)oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2ccc3c(c2c1)C1(c2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4c(c2-3)C2(CCCCC2)c2ccccc2-4)C2CC3CC(C2)CC1C3.[2H]C([2H])([2H])c1ccc(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(c2-3)C2(c3cc5cc(N(c6ccc(C([2H])([2H])[2H])cc6)c6ccc(C([2H])([2H])[2H])cc6)ccc5cc3-4)C3CC4CC(C3)CC2C4)cc1
InChI	InChI=1S/C79H70N2O2.C66H58N2.C63H58N2/c1-76(2,3)50-18-23-54(24-19-50)80(58-28-31-63-61-13-9-11-15-72(61)82-74(63)42-58)56-22-17-48-39-65-67-44-69-66(45-71(67)79(70(65)40-49(48)38-56)52-34-46-33-47(36-52)37-53(79)35-46)60-30-27-57(41-68(60)78(69,7)8)81(55-25-20-51(21-26-55)77(4,5)6)59-29-32-64-62-14-10-12-16-73(62)83-75(64)43-59;1-37-12-20-56-50(26-37)51-27-38(2)13-21-57(51)67(56)46-18-16-43-17-19-48-61-55(66(63(48)49(43)35-46)44-31-41-30-42(33-44)34-45(66)32-41)36-60(62-47-10-6-7-11-54(47)65(64(61)62)24-8-5-9-25-65)68-58-22-14-39(3)28-52(58)53-29-40(4)15-23-59(53)68;1-38-7-16-48(17-8-38)64(49-18-9-39(2)10-19-49)52-24-15-44-35-56-54-27-28-57-60(61(54)63(59(56)36-45(44)34-52)46-30-42-29-43(32-46)33-47(63)31-42)55-26-25-53(37-58(55)62(57,5)6)65(50-20-11-40(3)12-21-50)51-22-13-41(4)14-23-51/h9-32,38-47,52-53H,33-37H2,1-8H3;6-7,10-23,26-29,35-36,41-42,44-45H,5,8-9,24-25,30-34H2,1-4H3;7-28,34-37,42-43,46-47H,29-33H2,1-6H3/i;;1D3,2D3,3D3,4D3
InChIKey	RYSRHXKWNUUNOB-PAUZEICASA-N
XLogP	56.46
TPSA	49.10 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	18
Heavy Atoms	216
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2813.89
LogP ≤ 5	56.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163950295?

The IUPAC name of CID 163950295 (CID 163950295) is not available.

What is the SMILES notation for CID 163950295?

The canonical SMILES for CID 163950295 is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C2(c3cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5cc3-4)C3CC4CC(C3)CC2C4)c2ccc3c(c2)oc2ccccc23)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2ccc3c(c2c1)C1(c2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4c(c2-3)C2(CCCCC2)c2ccccc2-4)C2CC3CC(C2)CC1C3.[2H]C([2H])([2H])c1ccc(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(c2-3)C2(c3cc5cc(N(c6ccc(C([2H])([2H])[2H])cc6)c6ccc(C([2H])([2H])[2H])cc6)ccc5cc3-4)C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of CID 163950295?

The InChIKey is RYSRHXKWNUUNOB-PAUZEICASA-N. The full InChI is InChI=1S/C79H70N2O2.C66H58N2.C63H58N2/c1-76(2,3)50-18-23-54(24-19-50)80(58-28-31-63-61-13-9-11-15-72(61)82-74(63)42-58)56-22-17-48-39-65-67-44-69-66(45-71(67)79(70(65)40-49(48)38-56)52-34-46-33-47(36-52)37-53(79)35-46)60-30-27-57(41-68(60)78(69,7)8)81(55-25-20-51(21-26-55)77(4,5)6)59-29-32-64-62-14-10-12-16-73(62)83-75(64)43-59;1-37-12-20-56-50(26-37)51-27-38(2)13-21-57(51)67(56)46-18-16-43-17-19-48-61-55(66(63(48)49(43)35-46)44-31-41-30-42(33-44)34-45(66)32-41)36-60(62-47-10-6-7-11-54(47)65(64(61)62)24-8-5-9-25-65)68-58-22-14-39(3)28-52(58)53-29-40(4)15-23-59(53)68;1-38-7-16-48(17-8-38)64(49-18-9-39(2)10-19-49)52-24-15-44-35-56-54-27-28-57-60(61(54)63(59(56)36-45(44)34-52)46-30-42-29-43(32-46)33-47(63)31-42)55-26-25-53(37-58(55)62(57,5)6)65(50-20-11-40(3)12-21-50)51-22-13-41(4)14-23-51/h9-32,38-47,52-53H,33-37H2,1-8H3;6-7,10-23,26-29,35-36,41-42,44-45H,5,8-9,24-25,30-34H2,1-4H3;7-28,34-37,42-43,46-47H,29-33H2,1-6H3/i;;1D3,2D3,3D3,4D3.

What are the key properties of CID 163950295?

CID 163950295 has a molecular weight of 2813.89 g/mol, XLogP of 56.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163950295 is sourced from PubChem (CID 163950295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).