2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline

C38H24N2 — CID 89139437

IUPAC2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
SMILESC1=Cc2c(c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3c3c4ccccc4c4ccccc4c23)CC1
InChIInChI=1S/C38H24N2/c1-4-12-30-26(9-1)27-10-2-6-14-32(27)36-33-22-25(17-19-29(33)28-11-3-5-13-31(28)35(30)36)34-20-18-24-16-15-23-8-7-21-39-37(23)38(24)40-34/h1-2,4-10,12-22H,3,11H2
InChIKeyFPHFBACZZDJMAF-UHFFFAOYSA-N
MW508.62 g/mol
LogP10.02
Rot. Bonds1

About 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline

2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline (PubChem CID 89139437) has the molecular formula C38H24N2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
PubChem CID89139437
Molecular FormulaC38H24N2
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
SMILESC1=Cc2c(c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3c3c4ccccc4c4ccccc4c23)CC1
InChIInChI=1S/C38H24N2/c1-4-12-30-26(9-1)27-10-2-6-14-32(27)36-33-22-25(17-19-29(33)28-11-3-5-13-31(28)35(30)36)34-20-18-24-16-15-23-8-7-21-39-37(23)38(24)40-34/h1-2,4-10,12-22H,3,11H2
InChIKeyFPHFBACZZDJMAF-UHFFFAOYSA-N
XLogP10.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline with MolForge

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Related Compounds

2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
CID 146511117
21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene
CID 146231246
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379
2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline
CID 158282124
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
2-[6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-3-pyridinyl]-1,10-phenanthroline
CID 167410703
2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167637
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline?
The IUPAC name of 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline (CID 89139437) is 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline is C1=Cc2c(c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3c3c4ccccc4c4ccccc4c23)CC1.
What is the InChIKey of 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline?
The InChIKey is FPHFBACZZDJMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2/c1-4-12-30-26(9-1)27-10-2-6-14-32(27)36-33-22-25(17-19-29(33)28-11-3-5-13-31(28)35(30)36)34-20-18-24-16-15-23-8-7-21-39-37(23)38(24)40-34/h1-2,4-10,12-22H,3,11H2.
What are the key properties of 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline?
2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline has a molecular weight of 508.62 g/mol, XLogP of 10.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline is sourced from PubChem (CID 89139437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).