9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one

C46H31N3O — CID 169293270

IUPAC9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6cc(-c7ccccc7)ccc6c(=O)n5c43)cc21
InChIInChI=1S/C46H31N3O/c1-46(2)36-16-7-6-14-31(36)32-25-23-30(27-37(32)46)47-38-17-8-9-18-39(38)48-40-19-10-15-33-35-26-29(28-12-4-3-5-13-28)22-24-34(35)45(50)49(43(33)40)42-21-11-20-41(47)44(42)48/h3-27H,1-2H3
InChIKeyLBKWDZUTUYJRNS-UHFFFAOYSA-N
MW641.77 g/mol
LogP10.90
Rot. Bonds2

About 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one

9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one (PubChem CID 169293270) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one.

Molecular Properties

Compound Name9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one
PubChem CID169293270
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6cc(-c7ccccc7)ccc6c(=O)n5c43)cc21
InChIInChI=1S/C46H31N3O/c1-46(2)36-16-7-6-14-31(36)32-25-23-30(27-37(32)46)47-38-17-8-9-18-39(38)48-40-19-10-15-33-35-26-29(28-12-4-3-5-13-28)22-24-34(35)45(50)49(43(33)40)42-21-11-20-41(47)44(42)48/h3-27H,1-2H3
InChIKeyLBKWDZUTUYJRNS-UHFFFAOYSA-N
XLogP10.90
TPSA31.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one with MolForge

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Related Compounds

4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537531
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154952080
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693
4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537506
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
5-(9,9-dimethylfluoren-2-yl)-7-[3-(4-phenylphenyl)phenyl]indolo[2,3-b]carbazole
CID 122595609
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-(3-phenylphenyl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-(4-phenylphenyl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 159219083
3-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-9-(6-phenylnaphthalen-2-yl)carbazole;3-[4-[9-(6-phenylnaphthalen-2-yl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 160879378
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 159796041
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 171414999
3-[3-(9,9-dimethylfluoren-2-yl)-5-triphenylen-2-ylphenyl]-6,9-diphenylcarbazole;9-phenyl-3-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole;9-phenyl-3-[3-(4-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 161477367

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one?
The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one (CID 169293270) is 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one.
What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one?
The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one is CC1(C)c2ccccc2-c2ccc(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6cc(-c7ccccc7)ccc6c(=O)n5c43)cc21.
What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one?
The InChIKey is LBKWDZUTUYJRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-46(2)36-16-7-6-14-31(36)32-25-23-30(27-37(32)46)47-38-17-8-9-18-39(38)48-40-19-10-15-33-35-26-29(28-12-4-3-5-13-28)22-24-34(35)45(50)49(43(33)40)42-21-11-20-41(47)44(42)48/h3-27H,1-2H3.
What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one?
9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one has a molecular weight of 641.77 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one is sourced from PubChem (CID 169293270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).