CID 162024345

C230H192N12O12P6 — CID 162024345

About CID 162024345

CID 162024345 (PubChem CID 162024345) has the molecular formula C230H192N12O12P6 and a molecular weight of 3501.98 g/mol.

Molecular Properties

• Compound Name: CID 162024345
• PubChem CID: 162024345
• Molecular Formula: C230H192N12O12P6
• Molecular Weight: 3501.98 g/mol
• Exact Mass: 3499.32
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3P3(=O)c5c(cc(C(C)(C)C)cc5N(c5ccc(C(C)(C)C)cc5)c5c6c7c(c2c53)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2P7(=O)c2c(cc(C(C)(C)C)cc2N6c2ccc(C(C)(C)C)cc2)O3)O4)cc1.CC1(C)c2ccccc2-c2cc3c4c(c21)Oc1c2c(cc5c1P4(=O)c1c(c4c6c(c1N5c1ccccc1)N(c1ccccc1)c1cc5c(c7c1P6(=O)c1c(cc6c(c1O7)C(C)(C)c1ccccc1-6)N4c1ccccc1)C(C)(C)c1ccccc1-5)N3c1ccccc1)-c1ccccc1C2(C)C.O=P12c3c4cccc3N(c3ccccc3)c3c5c6c(c(c31)N(c1ccccc1)c1cccc(c12)O4)N(c1ccccc1)c1cccc2c1P6(=O)c1c(cccc1N5c1ccccc1)O2
• InChI: InChI=1S/C90H64N4O4P2.C86H96N4O4P2.C54H32N4O4P2/c1-87(2)61-41-25-21-37-53(61)57-45-65-81-77(69(57)87)97-78-70-58(54-38-22-26-42-62(54)88(70,3)4)46-66-82(78)99(81,95)85-73(91(65)49-29-13-9-14-30-49)75-86-76(74(85)92(66)50-31-15-10-16-32-50)94(52-35-19-12-20-36-52)68-48-60-56-40-24-28-44-64(56)90(7,8)72(60)80-84(68)100(86,96)83-67(93(75)51-33-17-11-18-34-51)47-59-55-39-23-27-43-63(55)89(5,6)71(59)79(83)98-80;1-79(2,3)49-25-33-57(34-26-49)87-61-41-53(83(13,14)15)45-65-73(61)95(91)74-63(43-55(85(19,20)21)46-66(74)93-65)89(59-37-29-51(30-38-59)81(7,8)9)71-72-78-70(69(87)77(71)95)88(58-35-27-50(28-36-58)80(4,5)6)62-42-54(84(16,17)18)47-67-75(62)96(78,92)76-64(44-56(86(22,23)24)48-68(76)94-67)90(72)60-39-31-52(32-40-60)82(10,11)12;59-63-49-37-25-13-29-41(49)61-42-30-15-27-39(50(42)63)57(35-21-9-3-10-22-35)47-48-54-46(45(53(47)63)55(37)33-17-5-1-6-18-33)56(34-19-7-2-8-20-34)38-26-14-31-43-51(38)64(54,60)52-40(28-16-32-44(52)62-43)58(48)36-23-11-4-12-24-36/h9-48H,1-8H3;25-48H,1-24H3;1-32H
• InChIKey: YVEAUGQOVUXMDO-UHFFFAOYSA-N
• XLogP: 56.53
• TPSA: 196.68 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3501.98
LogP ≤ 5	56.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162024345?

The IUPAC name of CID 162024345 (CID 162024345) is not available.

What is the SMILES notation for CID 162024345?

The canonical SMILES for CID 162024345 is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3P3(=O)c5c(cc(C(C)(C)C)cc5N(c5ccc(C(C)(C)C)cc5)c5c6c7c(c2c53)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2P7(=O)c2c(cc(C(C)(C)C)cc2N6c2ccc(C(C)(C)C)cc2)O3)O4)cc1.CC1(C)c2ccccc2-c2cc3c4c(c21)Oc1c2c(cc5c1P4(=O)c1c(c4c6c(c1N5c1ccccc1)N(c1ccccc1)c1cc5c(c7c1P6(=O)c1c(cc6c(c1O7)C(C)(C)c1ccccc1-6)N4c1ccccc1)C(C)(C)c1ccccc1-5)N3c1ccccc1)-c1ccccc1C2(C)C.O=P12c3c4cccc3N(c3ccccc3)c3c5c6c(c(c31)N(c1ccccc1)c1cccc(c12)O4)N(c1ccccc1)c1cccc2c1P6(=O)c1c(cccc1N5c1ccccc1)O2.

What is the InChIKey of CID 162024345?

The InChIKey is YVEAUGQOVUXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64N4O4P2.C86H96N4O4P2.C54H32N4O4P2/c1-87(2)61-41-25-21-37-53(61)57-45-65-81-77(69(57)87)97-78-70-58(54-38-22-26-42-62(54)88(70,3)4)46-66-82(78)99(81,95)85-73(91(65)49-29-13-9-14-30-49)75-86-76(74(85)92(66)50-31-15-10-16-32-50)94(52-35-19-12-20-36-52)68-48-60-56-40-24-28-44-64(56)90(7,8)72(60)80-84(68)100(86,96)83-67(93(75)51-33-17-11-18-34-51)47-59-55-39-23-27-43-63(55)89(5,6)71(59)79(83)98-80;1-79(2,3)49-25-33-57(34-26-49)87-61-41-53(83(13,14)15)45-65-73(61)95(91)74-63(43-55(85(19,20)21)46-66(74)93-65)89(59-37-29-51(30-38-59)81(7,8)9)71-72-78-70(69(87)77(71)95)88(58-35-27-50(28-36-58)80(4,5)6)62-42-54(84(16,17)18)47-67-75(62)96(78,92)76-64(44-56(86(22,23)24)48-68(76)94-67)90(72)60-39-31-52(32-40-60)82(10,11)12;59-63-49-37-25-13-29-41(49)61-42-30-15-27-39(50(42)63)57(35-21-9-3-10-22-35)47-48-54-46(45(53(47)63)55(37)33-17-5-1-6-18-33)56(34-19-7-2-8-20-34)38-26-14-31-43-51(38)64(54,60)52-40(28-16-32-44(52)62-43)58(48)36-23-11-4-12-24-36/h9-48H,1-8H3;25-48H,1-24H3;1-32H.

What are the key properties of CID 162024345?

CID 162024345 has a molecular weight of 3501.98 g/mol, XLogP of 56.53, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162024345 is sourced from PubChem (CID 162024345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).