9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C58H35N5 — CID 71278051

IUPAC9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc(-c5ccc6c(c5)c5cccnc5c5ncccc65)c4)c2c2c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C58H35N5/c1-3-17-38(18-4-1)61-48-27-10-7-22-44(48)51-56-52(45-23-8-11-28-49(45)62(56)39-19-5-2-6-20-39)58-53(57(51)61)46-24-9-12-29-50(46)63(58)40-21-13-16-36(34-40)37-30-31-41-42-25-14-32-59-54(42)55-43(47(41)35-37)26-15-33-60-55/h1-35H
InChIKeyYNDFGFOONOTLJQ-UHFFFAOYSA-N
MW801.95 g/mol
LogP14.89
Rot. Bonds4

About 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 71278051) has the molecular formula C58H35N5 and a molecular weight of 801.95 g/mol. Its IUPAC name is 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID71278051
Molecular FormulaC58H35N5
Molecular Weight801.95 g/mol
Exact Mass801.29
IUPAC Name9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc(-c5ccc6c(c5)c5cccnc5c5ncccc65)c4)c2c2c4ccccc4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C58H35N5/c1-3-17-38(18-4-1)61-48-27-10-7-22-44(48)51-56-52(45-23-8-11-28-49(45)62(56)39-19-5-2-6-20-39)58-53(57(51)61)46-24-9-12-29-50(46)63(58)40-21-13-16-36(34-40)37-30-31-41-42-25-14-32-59-54(42)55-43(47(41)35-37)26-15-33-60-55/h1-35H
InChIKeyYNDFGFOONOTLJQ-UHFFFAOYSA-N
XLogP14.89
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

7-(3-carbazol-9-ylphenyl)-10-phenylphenanthro[9,10-b]pyrazine
CID 88858520
9,18-diphenyl-27-[3-(4-phenylphenyl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138730085
10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063815
20-[3-(3-carbazol-9-ylphenyl)phenyl]-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 139574904
10-[4-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064133
24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 164836951
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-phenyl-4,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 146973645
6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063849
8-(9-phenylcarbazol-2-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-8-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[3,2-b]indole
CID 161395661
12-(4-phenylphenyl)-5-(3-triphenylen-2-ylphenyl)indolo[3,2-c]carbazole
CID 170676015
6-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063833
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174

Frequently Asked Questions

What is the IUPAC name of 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 71278051) is 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4cccc(-c5ccc6c(c5)c5cccnc5c5ncccc65)c4)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.
What is the InChIKey of 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is YNDFGFOONOTLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5/c1-3-17-38(18-4-1)61-48-27-10-7-22-44(48)51-56-52(45-23-8-11-28-49(45)62(56)39-19-5-2-6-20-39)58-53(57(51)61)46-24-9-12-29-50(46)63(58)40-21-13-16-36(34-40)37-30-31-41-42-25-14-32-59-54(42)55-43(47(41)35-37)26-15-33-60-55/h1-35H.
What are the key properties of 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 801.95 g/mol, XLogP of 14.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 71278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).