CID 159171231

C204H288N6 — CID 159171231

IUPAC—
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(-c4ccc(C(C)(C)C)cc4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(C4(C)CCCCC4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C4(C)CCCCC4)cc23)cc1.CCCCC(C)(C)c1ccc2c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)CCCC)ccc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C72H80N2.C66H80N2.C66H84N2.22H2/c1-47(2)49-21-35-59(36-22-49)73(61-39-31-57(32-40-61)71(11,12)13)67-63-43-25-54(52-19-29-56(30-20-52)70(8,9)10)46-66(63)68(64-44-26-53(45-65(64)67)51-17-27-55(28-18-51)69(5,6)7)74(60-37-23-50(24-38-60)48(3)4)62-41-33-58(34-42-62)72(14,15)16;1-45(2)47-19-29-53(30-20-47)67(55-33-23-49(24-34-55)63(5,6)7)61-57-37-27-52(66(12)41-17-14-18-42-66)44-60(57)62(58-38-28-51(43-59(58)61)65(11)39-15-13-16-40-65)68(54-31-21-48(22-32-54)46(3)4)56-35-25-50(26-36-56)64(8,9)10;1-17-19-41-65(13,14)51-29-39-57-59(43-51)61(67(53-31-21-47(22-32-53)45(3)4)55-35-25-49(26-36-55)63(7,8)9)58-40-30-52(66(15,16)42-20-18-2)44-60(58)62(57)68(54-33-23-48(24-34-54)46(5)6)56-37-27-50(28-38-56)64(10,11)12;;;;;;;;;;;;;;;;;;;;;;/h17-48H,1-16H3;19-38,43-46H,13-18,39-42H2,1-12H3;21-40,43-46H,17-20,41-42H2,1-16H3;22*1H/i;;;16*1+1D;6*1+1
InChIKeyTWZGRHPMDNDWMI-COIKFFJZSA-N
MW2862.82 g/mol
LogP68.04
Rot. Bonds36

About CID 159171231

CID 159171231 (PubChem CID 159171231) has the molecular formula C204H288N6 and a molecular weight of 2862.82 g/mol.

Molecular Properties

Compound NameCID 159171231
PubChem CID159171231
Molecular FormulaC204H288N6
Molecular Weight2862.82 g/mol
Exact Mass2860.51
IUPAC Name—
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(-c4ccc(C(C)(C)C)cc4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(C4(C)CCCCC4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C4(C)CCCCC4)cc23)cc1.CCCCC(C)(C)c1ccc2c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)CCCC)ccc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C72H80N2.C66H80N2.C66H84N2.22H2/c1-47(2)49-21-35-59(36-22-49)73(61-39-31-57(32-40-61)71(11,12)13)67-63-43-25-54(52-19-29-56(30-20-52)70(8,9)10)46-66(63)68(64-44-26-53(45-65(64)67)51-17-27-55(28-18-51)69(5,6)7)74(60-37-23-50(24-38-60)48(3)4)62-41-33-58(34-42-62)72(14,15)16;1-45(2)47-19-29-53(30-20-47)67(55-33-23-49(24-34-55)63(5,6)7)61-57-37-27-52(66(12)41-17-14-18-42-66)44-60(57)62(58-38-28-51(43-59(58)61)65(11)39-15-13-16-40-65)68(54-31-21-48(22-32-54)46(3)4)56-35-25-50(26-36-56)64(8,9)10;1-17-19-41-65(13,14)51-29-39-57-59(43-51)61(67(53-31-21-47(22-32-53)45(3)4)55-35-25-49(26-36-55)63(7,8)9)58-40-30-52(66(15,16)42-20-18-2)44-60(58)62(57)68(54-33-23-48(24-34-54)46(5)6)56-37-27-50(28-38-56)64(10,11)12;;;;;;;;;;;;;;;;;;;;;;/h17-48H,1-16H3;19-38,43-46H,13-18,39-42H2,1-12H3;21-40,43-46H,17-20,41-42H2,1-16H3;22*1H/i;;;16*1+1D;6*1+1
InChIKeyTWZGRHPMDNDWMI-COIKFFJZSA-N
XLogP68.04
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms210
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002862.82
LogP ≤ 568.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 159171231?
The IUPAC name of CID 159171231 (CID 159171231) is not available.
What is the SMILES notation for CID 159171231?
The canonical SMILES for CID 159171231 is CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(-c4ccc(C(C)(C)C)cc4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(C4(C)CCCCC4)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C4(C)CCCCC4)cc23)cc1.CCCCC(C)(C)c1ccc2c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)CCCC)ccc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159171231?
The InChIKey is TWZGRHPMDNDWMI-COIKFFJZSA-N. The full InChI is InChI=1S/C72H80N2.C66H80N2.C66H84N2.22H2/c1-47(2)49-21-35-59(36-22-49)73(61-39-31-57(32-40-61)71(11,12)13)67-63-43-25-54(52-19-29-56(30-20-52)70(8,9)10)46-66(63)68(64-44-26-53(45-65(64)67)51-17-27-55(28-18-51)69(5,6)7)74(60-37-23-50(24-38-60)48(3)4)62-41-33-58(34-42-62)72(14,15)16;1-45(2)47-19-29-53(30-20-47)67(55-33-23-49(24-34-55)63(5,6)7)61-57-37-27-52(66(12)41-17-14-18-42-66)44-60(57)62(58-38-28-51(43-59(58)61)65(11)39-15-13-16-40-65)68(54-31-21-48(22-32-54)46(3)4)56-35-25-50(26-36-56)64(8,9)10;1-17-19-41-65(13,14)51-29-39-57-59(43-51)61(67(53-31-21-47(22-32-53)45(3)4)55-35-25-49(26-36-55)63(7,8)9)58-40-30-52(66(15,16)42-20-18-2)44-60(58)62(57)68(54-33-23-48(24-34-54)46(5)6)56-37-27-50(28-38-56)64(10,11)12;;;;;;;;;;;;;;;;;;;;;;/h17-48H,1-16H3;19-38,43-46H,13-18,39-42H2,1-12H3;21-40,43-46H,17-20,41-42H2,1-16H3;22*1H/i;;;16*1+1D;6*1+1.
What are the key properties of CID 159171231?
CID 159171231 has a molecular weight of 2862.82 g/mol, XLogP of 68.04, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159171231 is sourced from PubChem (CID 159171231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).