CID 160673961

C88H127F3N12O7 — CID 160673961

IUPAC—
SMILESCC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCC(N(C)C)CC3)c3cnn(C)c3c2C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCN(CC(F)(F)F)CC3)c3cnn(C)c3c2C)C(=O)C1.COC1CN(C2CCC(N(C)c3cc(C(=O)CCC4=C(C)C=C(C)CC4=O)c(C)c4c3cnn4C)CC2)C1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C31H42N4O3.C29H40N4O2.C28H35F3N4O2.5H2/c1-19-13-20(2)25(30(37)14-19)11-12-29(36)26-15-28(27-16-32-34(5)31(27)21(26)3)33(4)22-7-9-23(10-8-22)35-17-24(18-35)38-6;1-18-14-19(2)23(28(35)15-18)12-13-27(34)24-16-26(25-17-30-33(7)29(25)20(24)3)32(6)22-10-8-21(9-11-22)31(4)5;1-17-12-18(2)21(26(37)13-17)6-7-25(36)22-14-24(23-15-32-34(5)27(23)19(22)3)33(4)20-8-10-35(11-9-20)16-28(29,30)31;;;;;/h13,15-16,22-24H,7-12,14,17-18H2,1-6H3;14,16-17,21-22H,8-13,15H2,1-7H3;12,14-15,20H,6-11,13,16H2,1-5H3;5*1H/i;;;4*1+1D;1+1
InChIKeyRNHFVUICXVXJLC-IATKFFENSA-N
MW1531.11 g/mol
LogP17.32
Rot. Bonds22

About CID 160673961

CID 160673961 (PubChem CID 160673961) has the molecular formula C88H127F3N12O7 and a molecular weight of 1531.11 g/mol.

Molecular Properties

Compound NameCID 160673961
PubChem CID160673961
Molecular FormulaC88H127F3N12O7
Molecular Weight1531.11 g/mol
Exact Mass1530.05
IUPAC Name—
SMILESCC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCC(N(C)C)CC3)c3cnn(C)c3c2C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCN(CC(F)(F)F)CC3)c3cnn(C)c3c2C)C(=O)C1.COC1CN(C2CCC(N(C)c3cc(C(=O)CCC4=C(C)C=C(C)CC4=O)c(C)c4c3cnn4C)CC2)C1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C31H42N4O3.C29H40N4O2.C28H35F3N4O2.5H2/c1-19-13-20(2)25(30(37)14-19)11-12-29(36)26-15-28(27-16-32-34(5)31(27)21(26)3)33(4)22-7-9-23(10-8-22)35-17-24(18-35)38-6;1-18-14-19(2)23(28(35)15-18)12-13-27(34)24-16-26(25-17-30-33(7)29(25)20(24)3)32(6)22-10-8-21(9-11-22)31(4)5;1-17-12-18(2)21(26(37)13-17)6-7-25(36)22-14-24(23-15-32-34(5)27(23)19(22)3)33(4)20-8-10-35(11-9-20)16-28(29,30)31;;;;;/h13,15-16,22-24H,7-12,14,17-18H2,1-6H3;14,16-17,21-22H,8-13,15H2,1-7H3;12,14-15,20H,6-11,13,16H2,1-5H3;5*1H/i;;;4*1+1D;1+1
InChIKeyRNHFVUICXVXJLC-IATKFFENSA-N
XLogP17.32
TPSA184.55 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.11
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of CID 160673961?
The IUPAC name of CID 160673961 (CID 160673961) is not available.
What is the SMILES notation for CID 160673961?
The canonical SMILES for CID 160673961 is CC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCC(N(C)C)CC3)c3cnn(C)c3c2C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(N(C)C3CCN(CC(F)(F)F)CC3)c3cnn(C)c3c2C)C(=O)C1.COC1CN(C2CCC(N(C)c3cc(C(=O)CCC4=C(C)C=C(C)CC4=O)c(C)c4c3cnn4C)CC2)C1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 160673961?
The InChIKey is RNHFVUICXVXJLC-IATKFFENSA-N. The full InChI is InChI=1S/C31H42N4O3.C29H40N4O2.C28H35F3N4O2.5H2/c1-19-13-20(2)25(30(37)14-19)11-12-29(36)26-15-28(27-16-32-34(5)31(27)21(26)3)33(4)22-7-9-23(10-8-22)35-17-24(18-35)38-6;1-18-14-19(2)23(28(35)15-18)12-13-27(34)24-16-26(25-17-30-33(7)29(25)20(24)3)32(6)22-10-8-21(9-11-22)31(4)5;1-17-12-18(2)21(26(37)13-17)6-7-25(36)22-14-24(23-15-32-34(5)27(23)19(22)3)33(4)20-8-10-35(11-9-20)16-28(29,30)31;;;;;/h13,15-16,22-24H,7-12,14,17-18H2,1-6H3;14,16-17,21-22H,8-13,15H2,1-7H3;12,14-15,20H,6-11,13,16H2,1-5H3;5*1H/i;;;4*1+1D;1+1.
What are the key properties of CID 160673961?
CID 160673961 has a molecular weight of 1531.11 g/mol, XLogP of 17.32, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160673961 is sourced from PubChem (CID 160673961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).