22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene

C33H21N — CID 163887064

IUPAC22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5c(c2cc2[nH]c6ccccc6c25)c34)cc1
InChIInChI=1S/C33H21N/c1-3-11-22(12-4-1)33(23-13-5-2-6-14-23)26-16-9-10-21-18-19-25-31-24-15-7-8-17-28(24)34-29(31)20-27(33)32(25)30(21)26/h1-20,34H
InChIKeyPYHDCZFHKWWNOO-UHFFFAOYSA-N
MW431.54 g/mol
LogP8.32
Rot. Bonds2

About 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene

22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene (PubChem CID 163887064) has the molecular formula C33H21N and a molecular weight of 431.54 g/mol. Its IUPAC name is 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene.

Molecular Properties

Compound Name22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene
PubChem CID163887064
Molecular FormulaC33H21N
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5c(c2cc2[nH]c6ccccc6c25)c34)cc1
InChIInChI=1S/C33H21N/c1-3-11-22(12-4-1)33(23-13-5-2-6-14-23)26-16-9-10-21-18-19-25-31-24-15-7-8-17-28(24)34-29(31)20-27(33)32(25)30(21)26/h1-20,34H
InChIKeyPYHDCZFHKWWNOO-UHFFFAOYSA-N
XLogP8.32
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene with MolForge

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Related Compounds

23,23-diphenyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545864
3-[4-[10-[4-(3,5-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702614
15,15-diphenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702595
spiro[11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]
CID 135273802
3-(9-phenyl-9-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaenyl)dibenzofuran
CID 164845445
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702596
18-[4-(9-phenylfluoren-9-yl)phenyl]-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134184382
17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaene
CID 164721462
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]phenyl]aniline
CID 129230929
2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene
CID 59702624
N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
CID 129230942
11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
CID 159765639

Frequently Asked Questions

What is the IUPAC name of 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene?
The IUPAC name of 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene (CID 163887064) is 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene.
What is the SMILES notation for 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene?
The canonical SMILES for 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene is c1ccc(C2(c3ccccc3)c3cccc4ccc5c(c2cc2[nH]c6ccccc6c25)c34)cc1.
What is the InChIKey of 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene?
The InChIKey is PYHDCZFHKWWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N/c1-3-11-22(12-4-1)33(23-13-5-2-6-14-23)26-16-9-10-21-18-19-25-31-24-15-7-8-17-28(24)34-29(31)20-27(33)32(25)30(21)26/h1-20,34H.
What are the key properties of 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene?
22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene has a molecular weight of 431.54 g/mol, XLogP of 8.32, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-diphenyl-4-azahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1,3(11),5,7,9,12(21),13,15(20),16,18-decaene is sourced from PubChem (CID 163887064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).