28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene

C55H35N3 — CID 122527954

IUPAC28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4nc(-c5ccc6ccc7ccccc7c6c5)c5ccccc5n4)c3cc21
InChIInChI=1S/C55H35N3/c1-55(2)48-21-11-9-19-40(48)45-29-47-46-28-43-38-17-7-5-15-36(38)37-16-6-8-18-39(37)44(43)30-51(46)58(52(47)31-49(45)55)54-56-50-22-12-10-20-41(50)53(57-54)34-26-25-33-24-23-32-13-3-4-14-35(32)42(33)27-34/h3-31H,1-2H3
InChIKeyOTWXMBMUZZWYDT-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.47
Rot. Bonds2

About 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene

28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene (PubChem CID 122527954) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene.

Molecular Properties

Compound Name28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
PubChem CID122527954
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4nc(-c5ccc6ccc7ccccc7c6c5)c5ccccc5n4)c3cc21
InChIInChI=1S/C55H35N3/c1-55(2)48-21-11-9-19-40(48)45-29-47-46-28-43-38-17-7-5-15-36(38)37-16-6-8-18-39(37)44(43)30-51(46)58(52(47)31-49(45)55)54-56-50-22-12-10-20-41(50)53(57-54)34-26-25-33-24-23-32-13-3-4-14-35(32)42(33)27-34/h3-31H,1-2H3
InChIKeyOTWXMBMUZZWYDT-UHFFFAOYSA-N
XLogP14.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene with MolForge

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Related Compounds

7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
11-carbazol-9-yl-5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[b]carbazole;11-carbazol-9-yl-5-(4-phenanthren-3-ylquinazolin-2-yl)benzo[b]carbazole;11-carbazol-9-yl-5-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]benzo[b]carbazole
CID 159901232
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-30-naphthalen-1-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603580
15,15-dimethyl-7-(9-phenylcarbazol-3-yl)-11-(4-phenylquinazolin-2-yl)-11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5(10),6,8,12,16,18,20(24),21-undecaene
CID 135274073
5-[4-(11,11-dimethylbenzo[b]fluoren-6-yl)quinazolin-2-yl]benzo[b]carbazole
CID 139361885
12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-2-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 158538438
11-(9,9-dimethylfluoren-2-yl)-5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 118637348

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene?
The IUPAC name of 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene (CID 122527954) is 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene.
What is the SMILES notation for 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene?
The canonical SMILES for 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene is CC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4nc(-c5ccc6ccc7ccccc7c6c5)c5ccccc5n4)c3cc21.
What is the InChIKey of 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene?
The InChIKey is OTWXMBMUZZWYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-55(2)48-21-11-9-19-40(48)45-29-47-46-28-43-38-17-7-5-15-36(38)37-16-6-8-18-39(37)44(43)30-51(46)58(52(47)31-49(45)55)54-56-50-22-12-10-20-41(50)53(57-54)34-26-25-33-24-23-32-13-3-4-14-35(32)42(33)27-34/h3-31H,1-2H3.
What are the key properties of 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene?
28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene has a molecular weight of 737.91 g/mol, XLogP of 14.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-32-(4-phenanthren-3-ylquinazolin-2-yl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene is sourced from PubChem (CID 122527954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).