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

C126H112N14 — CID 159905884

IUPACbenzo[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
SMILESCC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)c1ccccc1c1nccnc21.c1ccc2c(c1)c1ccccc1c1ncncc21.c1ccc2c(c1)c1cccnc1c1cccnc21.c1ccc2c(c1)c1ccncc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ccncc21.c1ccc2c(c1)c1cnccc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ncccc21
InChIInChI=1S/7C16H10N2.7C2H6/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16;1-2-6-12-11(5-1)13-7-3-9-17-16(13)14-8-4-10-18-15(12)14;1-2-7-13-11(5-1)12-6-3-4-8-14(12)16-15(13)9-17-10-18-16;1-2-5-12-11(4-1)13-7-9-17-10-15(13)16-14(12)6-3-8-18-16;2*1-2-5-12-11(4-1)13-6-3-8-18-16(13)14-7-9-17-10-15(12)14;1-2-4-12-11(3-1)15-9-17-7-5-13(15)14-6-8-18-10-16(12)14;7*1-2/h7*1-10H;7*1-2H3
InChIKeyNWOHTVRRLCZEIR-UHFFFAOYSA-N
MW1822.38 g/mol
LogP34.74
Rot. Bonds

About 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

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 (PubChem CID 159905884) has the molecular formula C126H112N14 and a molecular weight of 1822.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzo[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
PubChem CID159905884
Molecular FormulaC126H112N14
Molecular Weight1822.38 g/mol
Exact Mass1820.92
IUPAC Namebenzo[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
SMILESCC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)c1ccccc1c1nccnc21.c1ccc2c(c1)c1ccccc1c1ncncc21.c1ccc2c(c1)c1cccnc1c1cccnc21.c1ccc2c(c1)c1ccncc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ccncc21.c1ccc2c(c1)c1cnccc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ncccc21
InChIInChI=1S/7C16H10N2.7C2H6/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16;1-2-6-12-11(5-1)13-7-3-9-17-16(13)14-8-4-10-18-15(12)14;1-2-7-13-11(5-1)12-6-3-4-8-14(12)16-15(13)9-17-10-18-16;1-2-5-12-11(4-1)13-7-9-17-10-15(13)16-14(12)6-3-8-18-16;2*1-2-5-12-11(4-1)13-6-3-8-18-16(13)14-7-9-17-10-15(12)14;1-2-4-12-11(3-1)15-9-17-7-5-13(15)14-6-8-18-10-16(12)14;7*1-2/h7*1-10H;7*1-2H3
InChIKeyNWOHTVRRLCZEIR-UHFFFAOYSA-N
XLogP34.74
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.38
LogP ≤ 534.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)c1ccccc1c1nccnc21.c1ccc2c(c1)c1ccccc1c1ncncc21.c1ccc2c(c1)c1cccnc1c1cccnc21.c1ccc2c(c1)c1ccncc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ccncc21.c1ccc2c(c1)c1cnccc1c1ncccc21.c1ccc2c(c1)c1cnccc1c1ncccc21.
What is the InChIKey of 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?
The InChIKey is NWOHTVRRLCZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/7C16H10N2.7C2H6/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16;1-2-6-12-11(5-1)13-7-3-9-17-16(13)14-8-4-10-18-15(12)14;1-2-7-13-11(5-1)12-6-3-4-8-14(12)16-15(13)9-17-10-18-16;1-2-5-12-11(4-1)13-7-9-17-10-15(13)16-14(12)6-3-8-18-16;2*1-2-5-12-11(4-1)13-6-3-8-18-16(13)14-7-9-17-10-15(12)14;1-2-4-12-11(3-1)15-9-17-7-5-13(15)14-6-8-18-10-16(12)14;7*1-2/h7*1-10H;7*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1822.38 g/mol, XLogP of 34.74, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159905884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).