2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

C93H55N9 — CID 161111863

IUPAC2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESC1=CC2=C(c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)C=CC3=CC=C4C(c5cnc6c(ccc7cccnc76)c5)=CC=C1C4C32.c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6ccc7ccc8cccnc8c7n6)ccc5n4)nc23)cc1
InChIInChI=1S/C50H30N4.C43H25N5/c1-2-7-29(8-3-1)44-40-10-4-5-11-42(40)54-50-41(44)24-18-33-19-25-43(53-49(33)50)37-21-15-31-16-22-38-36(20-14-30-17-23-39(37)46(31)45(30)38)35-27-34-13-12-32-9-6-26-51-47(32)48(34)52-28-35;1-2-7-26(8-3-1)39-32-10-4-5-11-36(32)47-43-33(39)19-14-29-16-22-38(48-42(29)43)37-23-18-30-25-31(17-21-34(30)45-37)35-20-15-28-13-12-27-9-6-24-44-40(27)41(28)46-35/h1-28,45-46H;1-25H
InChIKeyUJUIQANPYXVNKL-UHFFFAOYSA-N
MW1298.53 g/mol
LogP22.30
Rot. Bonds6

About 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 161111863) has the molecular formula C93H55N9 and a molecular weight of 1298.53 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
PubChem CID161111863
Molecular FormulaC93H55N9
Molecular Weight1298.53 g/mol
Exact Mass1297.46
IUPAC Name2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESC1=CC2=C(c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)C=CC3=CC=C4C(c5cnc6c(ccc7cccnc76)c5)=CC=C1C4C32.c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6ccc7ccc8cccnc8c7n6)ccc5n4)nc23)cc1
InChIInChI=1S/C50H30N4.C43H25N5/c1-2-7-29(8-3-1)44-40-10-4-5-11-42(40)54-50-41(44)24-18-33-19-25-43(53-49(33)50)37-21-15-31-16-22-38-36(20-14-30-17-23-39(37)46(31)45(30)38)35-27-34-13-12-32-9-6-26-51-47(32)48(34)52-28-35;1-2-7-26(8-3-1)39-32-10-4-5-11-36(32)47-43-33(39)19-14-29-16-22-38(48-42(29)43)37-23-18-30-25-31(17-21-34(30)45-37)35-20-15-28-13-12-27-9-6-24-44-40(27)41(28)46-35/h1-28,45-46H;1-25H
InChIKeyUJUIQANPYXVNKL-UHFFFAOYSA-N
XLogP22.30
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.53
LogP ≤ 522.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline with MolForge

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Related Compounds

7-[6-(2,6-dipyridin-2-yl-4-pyridinyl)-10b,10c-dihydropyren-1-yl]benzo[b][1,10]phenanthroline;7-[5-(2,6-dipyridin-2-yl-4-pyridinyl)quinolin-8-yl]benzo[b][1,10]phenanthroline;7-[6-(2,6-dipyridin-2-yl-4-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 159744472
2-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445845
2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445829
2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445974
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline;7-[5-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]benzo[b][1,10]phenanthroline;2-phenyl-7-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 160566107
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
2-phenyl-7-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline;7-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline;7-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline
CID 158595333
7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139445812
2-phenyl-6-(2-quinolin-3-ylquinolin-7-yl)quinoline;2-[6-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 164982602
2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 129208813

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 161111863) is 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is C1=CC2=C(c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)C=CC3=CC=C4C(c5cnc6c(ccc7cccnc76)c5)=CC=C1C4C32.c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6ccc7ccc8cccnc8c7n6)ccc5n4)nc23)cc1.
What is the InChIKey of 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is UJUIQANPYXVNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4.C43H25N5/c1-2-7-29(8-3-1)44-40-10-4-5-11-42(40)54-50-41(44)24-18-33-19-25-43(53-49(33)50)37-21-15-31-16-22-38-36(20-14-30-17-23-39(37)46(31)45(30)38)35-27-34-13-12-32-9-6-26-51-47(32)48(34)52-28-35;1-2-7-26(8-3-1)39-32-10-4-5-11-36(32)47-43-33(39)19-14-29-16-22-38(48-42(29)43)37-23-18-30-25-31(17-21-34(30)45-37)35-20-15-28-13-12-27-9-6-24-44-40(27)41(28)46-35/h1-28,45-46H;1-25H.
What are the key properties of 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?
2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 1298.53 g/mol, XLogP of 22.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,10-phenanthrolin-3-yl)-10b,10c-dihydropyren-1-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[6-(1,10-phenanthrolin-2-yl)quinolin-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 161111863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).