CID 25114831

C48H40I2N2 — CID 25114831

IUPAC—
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1.[I-].[I-]
InChIInChI=1S/C48H40N2.2HI/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48;;/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMKXLZZLTOCQPRD-UHFFFAOYSA-L
MW898.67 g/mol
LogP-0.23
Rot. Bonds

About CID 25114831

CID 25114831 (PubChem CID 25114831) has the molecular formula C48H40I2N2 and a molecular weight of 898.67 g/mol.

Molecular Properties

Compound NameCID 25114831
PubChem CID25114831
Molecular FormulaC48H40I2N2
Molecular Weight898.67 g/mol
Exact Mass898.13
IUPAC Name—
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1.[I-].[I-]
InChIInChI=1S/C48H40N2.2HI/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48;;/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyMKXLZZLTOCQPRD-UHFFFAOYSA-L
XLogP-0.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500898.67
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25114831?
The IUPAC name of CID 25114831 (CID 25114831) is not available.
What is the SMILES notation for CID 25114831?
The canonical SMILES for CID 25114831 is C[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1.[I-].[I-].
What is the InChIKey of CID 25114831?
The InChIKey is MKXLZZLTOCQPRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H40N2.2HI/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48;;/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of CID 25114831?
CID 25114831 has a molecular weight of 898.67 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25114831 is sourced from PubChem (CID 25114831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).