9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

C54H34N4 — CID 137426268

IUPAC9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
SMILESc1ccc(-c2ccc3ccc4ccc(-n5c6ccccc6c6c7cc8c(cc7c7c9ccccc9n(-c9ccccc9)c7c65)Cc5ccccc5C8)nc4c3n2)cc1
InChIInChI=1S/C54H34N4/c1-3-13-33(14-4-1)45-27-25-34-23-24-35-26-28-48(56-52(35)51(34)55-45)58-47-22-12-10-20-42(47)50-44-32-39-30-37-16-8-7-15-36(37)29-38(39)31-43(44)49-41-19-9-11-21-46(41)57(53(49)54(50)58)40-17-5-2-6-18-40/h1-28,31-32H,29-30H2
InChIKeyISMHCPQSMUHHCO-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.29
Rot. Bonds3

About 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (PubChem CID 137426268) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.

Molecular Properties

Compound Name9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
PubChem CID137426268
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
SMILESc1ccc(-c2ccc3ccc4ccc(-n5c6ccccc6c6c7cc8c(cc7c7c9ccccc9n(-c9ccccc9)c7c65)Cc5ccccc5C8)nc4c3n2)cc1
InChIInChI=1S/C54H34N4/c1-3-13-33(14-4-1)45-27-25-34-23-24-35-26-28-48(56-52(35)51(34)55-45)58-47-22-12-10-20-42(47)50-44-32-39-30-37-16-8-7-15-36(37)29-38(39)31-43(44)49-41-19-9-11-21-46(41)57(53(49)54(50)58)40-17-5-2-6-18-40/h1-28,31-32H,29-30H2
InChIKeyISMHCPQSMUHHCO-UHFFFAOYSA-N
XLogP13.29
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene with MolForge

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Related Compounds

9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
CID 137426258
10-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaen-9-yl)phenyl]acridin-9-one
CID 137426301
21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118200789
3,14-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164724143
24-phenyl-3-(6-phenylpyrimidin-4-yl)-3,12,14,24-tetrazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122523876
13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
CID 166584633
9,14-diphenyl-19-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 148533099
19-(4,6-diphenyl-2-pyridinyl)-9-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 140913938
17-benzo[h]quinolin-2-yl-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142352552
12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 90324556
11-phenyl-12-[6-(4-phenylphenyl)-2-pyridinyl]indolo[2,3-a]carbazole
CID 134240187
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118502129

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?
The IUPAC name of 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (CID 137426268) is 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.
What is the SMILES notation for 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?
The canonical SMILES for 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is c1ccc(-c2ccc3ccc4ccc(-n5c6ccccc6c6c7cc8c(cc7c7c9ccccc9n(-c9ccccc9)c7c65)Cc5ccccc5C8)nc4c3n2)cc1.
What is the InChIKey of 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?
The InChIKey is ISMHCPQSMUHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-13-33(14-4-1)45-27-25-34-23-24-35-26-28-48(56-52(35)51(34)55-45)58-47-22-12-10-20-42(47)50-44-32-39-30-37-16-8-7-15-36(37)29-38(39)31-43(44)49-41-19-9-11-21-46(41)57(53(49)54(50)58)40-17-5-2-6-18-40/h1-28,31-32H,29-30H2.
What are the key properties of 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?
9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene has a molecular weight of 738.89 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-12-(9-phenyl-1,10-phenanthrolin-2-yl)-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is sourced from PubChem (CID 137426268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).