4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene

C45H32N3+ — CID 123239000

IUPAC4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5c6cccc7c6n(c5c43)C3C=CC=CC3=[N+]7c3ccccc3)cc21
InChIInChI=1S/C45H32N3/c1-45(2)36-18-8-6-15-30(36)31-24-23-29(27-37(31)45)47-38-19-9-7-16-32(38)34-25-26-35-33-17-12-22-41-42(33)48(44(35)43(34)47)40-21-11-10-20-39(40)46(41)28-13-4-3-5-14-28/h3-27,40H,1-2H3/q+1
InChIKeyUFGLBDNZQRCWQZ-UHFFFAOYSA-N
MW614.77 g/mol
LogP11.15
Rot. Bonds2

About 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene

4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene (PubChem CID 123239000) has the molecular formula C45H32N3+ and a molecular weight of 614.77 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene
PubChem CID123239000
Molecular FormulaC45H32N3+
Molecular Weight614.77 g/mol
Exact Mass614.26
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5c6cccc7c6n(c5c43)C3C=CC=CC3=[N+]7c3ccccc3)cc21
InChIInChI=1S/C45H32N3/c1-45(2)36-18-8-6-15-30(36)31-24-23-29(27-37(31)45)47-38-19-9-7-16-32(38)34-25-26-35-33-17-12-22-41-42(33)48(44(35)43(34)47)40-21-11-10-20-39(40)46(41)28-13-4-3-5-14-28/h3-27,40H,1-2H3/q+1
InChIKeyUFGLBDNZQRCWQZ-UHFFFAOYSA-N
XLogP11.15
TPSA12.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene with MolForge

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Related Compounds

11-(9,9-dimethylfluoren-2-yl)-22-phenyl-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
CID 123512260
22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
CID 123141455
11'-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 123926035
11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole
CID 121385351
11-phenyl-20-(4-pyridin-3-ylphenyl)-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
CID 123258787
11-(9,9-dimethylfluoren-2-yl)-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385363
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
12-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-2-pyridinyl)phenyl]indolo[2,3-a]carbazole
CID 121385344
9-(9,9-dimethylfluoren-2-yl)carbazole;toluene
CID 145272995
2-carbazol-9-yl-9-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole
CID 121274445
9-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-14-(9,9-dimethylfluoren-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122469773
12-(9,9-dimethylfluoren-2-yl)-7-[3-(4-phenylphenyl)phenyl]-7H-indeno[1,2-a]carbazole
CID 156573457

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene (CID 123239000) is 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5c6cccc7c6n(c5c43)C3C=CC=CC3=[N+]7c3ccccc3)cc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The InChIKey is UFGLBDNZQRCWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N3/c1-45(2)36-18-8-6-15-30(36)31-24-23-29(27-37(31)45)47-38-19-9-7-16-32(38)34-25-26-35-33-17-12-22-41-42(33)48(44(35)43(34)47)40-21-11-10-20-39(40)46(41)28-13-4-3-5-14-28/h3-27,40H,1-2H3/q+1.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene?
4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene has a molecular weight of 614.77 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,20,22,24-dodecaene is sourced from PubChem (CID 123239000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).