9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene

C52H34N2 — CID 59182604

IUPAC9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
SMILESCn1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2c3ccc4c(c3ccc21)c1ccc(-c2cc3ccccc3c3ccccc23)cc1n4C
InChIInChI=1S/C52H34N2/c1-53-47-25-23-42-41(51(47)43-21-19-33(29-49(43)53)45-27-31-11-3-5-13-35(31)37-15-7-9-17-39(37)45)24-26-48-52(42)44-22-20-34(30-50(44)54(48)2)46-28-32-12-4-6-14-36(32)38-16-8-10-18-40(38)46/h3-30H,1-2H3
InChIKeyKYRFROMAXKTWNO-UHFFFAOYSA-N
MW686.86 g/mol
LogP14.08
Rot. Bonds2

About 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene

9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene (PubChem CID 59182604) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene.

Molecular Properties

Compound Name9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
PubChem CID59182604
Molecular FormulaC52H34N2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC Name9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
SMILESCn1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2c3ccc4c(c3ccc21)c1ccc(-c2cc3ccccc3c3ccccc23)cc1n4C
InChIInChI=1S/C52H34N2/c1-53-47-25-23-42-41(51(47)43-21-19-33(29-49(43)53)45-27-31-11-3-5-13-35(31)37-15-7-9-17-39(37)45)24-26-48-52(42)44-22-20-34(30-50(44)54(48)2)46-28-32-12-4-6-14-36(32)38-16-8-10-18-40(38)46/h3-30H,1-2H3
InChIKeyKYRFROMAXKTWNO-UHFFFAOYSA-N
XLogP14.08
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene with MolForge

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Related Compounds

9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182288
4-(7-methylbenzo[g]carbazol-9-yl)-N,N-diphenylaniline
CID 126631165
9-methyl-2-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-(9-methylcarbazol-3-yl)carbazole;9-methyl-3-(9-methylcarbazol-4-yl)carbazole;9-methyl-4-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-[4-(9-methylcarbazol-3-yl)phenyl]carbazole
CID 159041111
9-methyl-2-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-(9-methylcarbazol-3-yl)carbazole;9-methyl-3-(9-methylcarbazol-4-yl)carbazole;9-methyl-4-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-[3-(9-methylcarbazol-3-yl)phenyl]carbazole;9-methyl-3-[4-(9-methylcarbazol-3-yl)phenyl]carbazole
CID 158517648
N-[4-(7-methylbenzo[g]carbazol-9-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631425
2-phenanthren-9-yl-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351286
3,24-dimethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181664
9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-(5-phenylnaphthalen-2-yl)anthracen-1-yl]carbazole
CID 155333918
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980
7-methyl-10-(11-methylbenzo[a]carbazol-3-yl)benzo[c]carbazole
CID 134240713

Frequently Asked Questions

What is the IUPAC name of 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?
The IUPAC name of 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene (CID 59182604) is 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene.
What is the SMILES notation for 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?
The canonical SMILES for 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene is Cn1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2c3ccc4c(c3ccc21)c1ccc(-c2cc3ccccc3c3ccccc23)cc1n4C.
What is the InChIKey of 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?
The InChIKey is KYRFROMAXKTWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-53-47-25-23-42-41(51(47)43-21-19-33(29-49(43)53)45-27-31-11-3-5-13-35(31)37-15-7-9-17-39(37)45)24-26-48-52(42)44-22-20-34(30-50(44)54(48)2)46-28-32-12-4-6-14-36(32)38-16-8-10-18-40(38)46/h3-30H,1-2H3.
What are the key properties of 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?
9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene has a molecular weight of 686.86 g/mol, XLogP of 14.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene is sourced from PubChem (CID 59182604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).