CID 159892394

C88H73N7 — CID 159892394

IUPAC—
SMILES[2H]Cc1ccc2c(c1)c1cccnc1c1cnccc21.[2H]Cc1ccc2c(c1)c1cccnc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3cccnc3c2c1.[2H]Cc1ccc2c3ccccc3c3ccncc3c2c1.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/3C18H13N.2C17H12N2.5H2/c1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-12-8-9-15-13-5-2-3-6-14(13)16-7-4-10-19-18(16)17(15)11-12;1-12-6-7-15-13-4-2-3-5-14(13)16-8-9-19-11-18(16)17(15)10-12;1-11-6-7-12-13-4-2-8-18-16(13)17-14(15(12)10-11)5-3-9-19-17;1-11-4-5-12-13-6-8-18-10-16(13)17-14(15(12)9-11)3-2-7-19-17;;;;;/h3*2-11H,1H3;2*2-10H,1H3;5*1H/i5*1D;5*1+1D
InChIKeyNUXOLZPNXHBUGO-ZOTOAUAHSA-N
MW1243.69 g/mol
LogP24.27
Rot. Bonds5

About CID 159892394

CID 159892394 (PubChem CID 159892394) has the molecular formula C88H73N7 and a molecular weight of 1243.69 g/mol.

Molecular Properties

Compound NameCID 159892394
PubChem CID159892394
Molecular FormulaC88H73N7
Molecular Weight1243.69 g/mol
Exact Mass1242.69
IUPAC Name—
SMILES[2H]Cc1ccc2c(c1)c1cccnc1c1cnccc21.[2H]Cc1ccc2c(c1)c1cccnc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3cccnc3c2c1.[2H]Cc1ccc2c3ccccc3c3ccncc3c2c1.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/3C18H13N.2C17H12N2.5H2/c1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-12-8-9-15-13-5-2-3-6-14(13)16-7-4-10-19-18(16)17(15)11-12;1-12-6-7-15-13-4-2-3-5-14(13)16-8-9-19-11-18(16)17(15)10-12;1-11-6-7-12-13-4-2-8-18-16(13)17-14(15(12)10-11)5-3-9-19-17;1-11-4-5-12-13-6-8-18-10-16(13)17-14(15(12)9-11)3-2-7-19-17;;;;;/h3*2-11H,1H3;2*2-10H,1H3;5*1H/i5*1D;5*1+1D
InChIKeyNUXOLZPNXHBUGO-ZOTOAUAHSA-N
XLogP24.27
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.69
LogP ≤ 524.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 159801748
CID 159801748
CID 158993969
CID 158993969
CID 158769574
CID 158769574
benzo[f][1,7]phenanthroline;bis(benzo[f][1,8]phenanthroline);benzo[f][1,9]phenanthroline;benzo[f][3,8]phenanthroline;ethane;phenanthro[9,10-b]pyrazine;phenanthro[9,10-d]pyrimidine
CID 159905884
2-methylpyrrolo[3,4-f][2,7]phenanthroline
CID 140950302
6-tetraphenylen-1-ylphenanthro[9,10-b]pyridine;6-tetraphenylen-2-ylphenanthro[9,10-b]pyridine;6-tetraphenylen-1-ylphenanthro[9,10-c]pyridine;6-tetraphenylen-2-ylphenanthro[9,10-c]pyridine;11-tetraphenylen-1-ylphenanthro[9,10-c]pyridine
CID 161161977
5,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 168875580
1,8-phenanthroline-5,6-diamine
CID 102119892
1-methylpyrrolo[2,3-f][3,7]phenanthroline
CID 140949061
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
5-(3-triphenylen-2-ylphenyl)pyrido[4,3-c][1,5]naphthyridin-6-one
CID 146311269
23-oxa-3-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 177294255

Frequently Asked Questions

What is the IUPAC name of CID 159892394?
The IUPAC name of CID 159892394 (CID 159892394) is not available.
What is the SMILES notation for CID 159892394?
The canonical SMILES for CID 159892394 is [2H]Cc1ccc2c(c1)c1cccnc1c1cnccc21.[2H]Cc1ccc2c(c1)c1cccnc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3cccnc3c2c1.[2H]Cc1ccc2c3ccccc3c3ccncc3c2c1.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 159892394?
The InChIKey is NUXOLZPNXHBUGO-ZOTOAUAHSA-N. The full InChI is InChI=1S/3C18H13N.2C17H12N2.5H2/c1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-12-8-9-15-13-5-2-3-6-14(13)16-7-4-10-19-18(16)17(15)11-12;1-12-6-7-15-13-4-2-3-5-14(13)16-8-9-19-11-18(16)17(15)10-12;1-11-6-7-12-13-4-2-8-18-16(13)17-14(15(12)10-11)5-3-9-19-17;1-11-4-5-12-13-6-8-18-10-16(13)17-14(15(12)9-11)3-2-7-19-17;;;;;/h3*2-11H,1H3;2*2-10H,1H3;5*1H/i5*1D;5*1+1D.
What are the key properties of CID 159892394?
CID 159892394 has a molecular weight of 1243.69 g/mol, XLogP of 24.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159892394 is sourced from PubChem (CID 159892394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).