CID 161091880

C60H122F2N10O4 — CID 161091880

IUPAC—

SMILES[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(N5CCOCC5)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O

InChIInChI=1S/C30H30FN5O2.C30H28FN5O2.32H2/c2*1-18-22-9-8-21-26(20-6-4-5-7-23(20)31)34-29(35-28(21)30(22,2)17-24(32-3)27(18)37)19-10-11-33-25(16-19)36-12-14-38-15-13-36;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-11,16,18,22,37H,8-9,12-15,17H2,1-2H3;4-7,10-11,16-18,22H,8-9,12-15H2,1-2H3;32*1H/t2*18-,22-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11................................/s1/i;;32*1+2T

InChIKeyUHHCEMNQTWKSGT-NHRZMJHBSA-N

MW1214.21 g/mol

LogP18.63

Rot. Bonds6

About CID 161091880

CID 161091880 (PubChem CID 161091880) has the molecular formula C60H122F2N10O4 and a molecular weight of 1214.21 g/mol.

Molecular Properties

Compound Name	CID 161091880
PubChem CID	161091880
Molecular Formula	C60H122F2N10O4
Molecular Weight	1214.21 g/mol
Exact Mass	1213.49
IUPAC Name	—
SMILES	[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(N5CCOCC5)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChI	InChI=1S/C30H30FN5O2.C30H28FN5O2.32H2/c21-18-22-9-8-21-26(20-6-4-5-7-23(20)31)34-29(35-28(21)30(22,2)17-24(32-3)27(18)37)19-10-11-33-25(16-19)36-12-14-38-15-13-36;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-11,16,18,22,37H,8-9,12-15,17H2,1-2H3;4-7,10-11,16-18,22H,8-9,12-15H2,1-2H3;321H/t218-,22-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11................................/s1/i;;321+2T
InChIKey	UHHCEMNQTWKSGT-NHRZMJHBSA-N
XLogP	18.63
TPSA	148.30 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	6
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.21
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161091880?

The IUPAC name of CID 161091880 (CID 161091880) is not available.

What is the SMILES notation for CID 161091880?

The canonical SMILES for CID 161091880 is [3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(N5CCOCC5)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of CID 161091880?

The InChIKey is UHHCEMNQTWKSGT-NHRZMJHBSA-N. The full InChI is InChI=1S/C30H30FN5O2.C30H28FN5O2.32H2/c2*1-18-22-9-8-21-26(20-6-4-5-7-23(20)31)34-29(35-28(21)30(22,2)17-24(32-3)27(18)37)19-10-11-33-25(16-19)36-12-14-38-15-13-36;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-11,16,18,22,37H,8-9,12-15,17H2,1-2H3;4-7,10-11,16-18,22H,8-9,12-15H2,1-2H3;32*1H/t2*18-,22-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11................................/s1/i;;32*1+2T.

What are the key properties of CID 161091880?

CID 161091880 has a molecular weight of 1214.21 g/mol, XLogP of 18.63, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161091880 is sourced from PubChem (CID 161091880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).