16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene

C56H34N4 — CID 177092031

IUPAC16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene
SMILESc1cc2cccc3c4ccc5c6c(ccc(c(c1)c23)c64)CN(c1ccnc2c1ccc1c(N3Cc4ccc6c7cccc8cccc(c9ccc(c4c69)C3)c87)ccnc12)C5
InChIInChI=1S/C56H34N4/c1-5-31-6-2-10-38-42-18-14-34-28-59(27-33-13-17-41(53(42)49(33)34)37(9-1)51(31)38)47-23-25-57-55-45(47)21-22-46-48(24-26-58-56(46)55)60-29-35-15-19-43-39-11-3-7-32-8-4-12-40(52(32)39)44-20-16-36(30-60)50(35)54(43)44/h1-26H,27-30H2
InChIKeyWSFMBXUIQDQYCH-UHFFFAOYSA-N
MW762.92 g/mol
LogP13.92
Rot. Bonds2

About 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene

16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene (PubChem CID 177092031) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene.

Molecular Properties

Compound Name16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene
PubChem CID177092031
Molecular FormulaC56H34N4
Molecular Weight762.92 g/mol
Exact Mass762.28
IUPAC Name16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene
SMILESc1cc2cccc3c4ccc5c6c(ccc(c(c1)c23)c64)CN(c1ccnc2c1ccc1c(N3Cc4ccc6c7cccc8cccc(c9ccc(c4c69)C3)c87)ccnc12)C5
InChIInChI=1S/C56H34N4/c1-5-31-6-2-10-38-42-18-14-34-28-59(27-33-13-17-41(53(42)49(33)34)37(9-1)51(31)38)47-23-25-57-55-45(47)21-22-46-48(24-26-58-56(46)55)60-29-35-15-19-43-39-11-3-7-32-8-4-12-40(52(32)39)44-20-16-36(30-60)50(35)54(43)44/h1-26H,27-30H2
InChIKeyWSFMBXUIQDQYCH-UHFFFAOYSA-N
XLogP13.92
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene with MolForge

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Related Compounds

4,7-bis(3,4-dimethyl-2,5-dihydropyrrol-1-yl)-1,10-phenanthroline
CID 177092018
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
5-(1,3-dihydroisoindol-2-yl)quinolin-8-amine
CID 62204659
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
3,4-dimethylperylene
CID 20583839
4,7-di(indol-1-yl)-1,10-phenanthroline
CID 102455108
4-thiomorpholin-4-ylquinolin-8-amine
CID 83058354
4,7-bis(4-pyrrolidin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 177091262
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
CID 176656067
1-(8-fluoroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563709
1,2-dihydroacenaphthylene;perylene
CID 157201241
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516

Frequently Asked Questions

What is the IUPAC name of 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene?
The IUPAC name of 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene (CID 177092031) is 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene.
What is the SMILES notation for 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene?
The canonical SMILES for 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene is c1cc2cccc3c4ccc5c6c(ccc(c(c1)c23)c64)CN(c1ccnc2c1ccc1c(N3Cc4ccc6c7cccc8cccc(c9ccc(c4c69)C3)c87)ccnc12)C5.
What is the InChIKey of 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene?
The InChIKey is WSFMBXUIQDQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-5-31-6-2-10-38-42-18-14-34-28-59(27-33-13-17-41(53(42)49(33)34)37(9-1)51(31)38)47-23-25-57-55-45(47)21-22-46-48(24-26-58-56(46)55)60-29-35-15-19-43-39-11-3-7-32-8-4-12-40(52(32)39)44-20-16-36(30-60)50(35)54(43)44/h1-26H,27-30H2.
What are the key properties of 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene?
16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene has a molecular weight of 762.92 g/mol, XLogP of 13.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[7-(16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)-1,10-phenanthrolin-4-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene is sourced from PubChem (CID 177092031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).