24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]

C54H39N3 — CID 164819432

IUPAC24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]
SMILESc1ccc2c(c1)-c1c(ccc3c4c5ccccc5ccc4n(-c4nc5ccccc5nc4-c4ccc5c(ccc6ccccc65)c4)c13)C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H39N3/c1-3-11-39-33(9-1)17-18-35-30-36(19-21-40(35)39)51-53(56-47-16-8-7-15-46(47)55-51)57-48-24-20-34-10-2-4-12-41(34)49(48)43-22-23-45-50(52(43)57)42-13-5-6-14-44(42)54(45)37-26-31-25-32(28-37)29-38(54)27-31/h1-24,30-32,37-38H,25-29H2
InChIKeyPPRNTQZKOBHXJC-UHFFFAOYSA-N
MW729.93 g/mol
LogP13.58
Rot. Bonds2

About 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]

24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] (PubChem CID 164819432) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane].

Molecular Properties

Compound Name24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]
PubChem CID164819432
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]
SMILESc1ccc2c(c1)-c1c(ccc3c4c5ccccc5ccc4n(-c4nc5ccccc5nc4-c4ccc5c(ccc6ccccc65)c4)c13)C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H39N3/c1-3-11-39-33(9-1)17-18-35-30-36(19-21-40(35)39)51-53(56-47-16-8-7-15-46(47)55-51)57-48-24-20-34-10-2-4-12-41(34)49(48)43-22-23-45-50(52(43)57)42-13-5-6-14-44(42)54(45)37-26-31-25-32(28-37)29-38(54)27-31/h1-24,30-32,37-38H,25-29H2
InChIKeyPPRNTQZKOBHXJC-UHFFFAOYSA-N
XLogP13.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] with MolForge

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Related Compounds

14-[6-(3-phenylquinoxalin-2-yl)naphthalen-2-yl]spiro[14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene-3,2'-adamantane]
CID 164819479
12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]
CID 164957621
9-(3-naphthalen-2-ylquinoxalin-2-yl)-3-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylcarbazole
CID 156577219
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
8-dibenzofuran-3-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570474
2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
6'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168809005
11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
CID 154962978
9-(3-carbazol-9-ylphenyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-adamantane]
CID 164819333

Frequently Asked Questions

What is the IUPAC name of 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]?
The IUPAC name of 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] (CID 164819432) is 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane].
What is the SMILES notation for 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]?
The canonical SMILES for 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] is c1ccc2c(c1)-c1c(ccc3c4c5ccccc5ccc4n(-c4nc5ccccc5nc4-c4ccc5c(ccc6ccccc65)c4)c13)C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]?
The InChIKey is PPRNTQZKOBHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-3-11-39-33(9-1)17-18-35-30-36(19-21-40(35)39)51-53(56-47-16-8-7-15-46(47)55-51)57-48-24-20-34-10-2-4-12-41(34)49(48)43-22-23-45-50(52(43)57)42-13-5-6-14-44(42)54(45)37-26-31-25-32(28-37)29-38(54)27-31/h1-24,30-32,37-38H,25-29H2.
What are the key properties of 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]?
24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] has a molecular weight of 729.93 g/mol, XLogP of 13.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane] is sourced from PubChem (CID 164819432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).