9-(1,1,3,3-tetramethyl-2H-inden-4-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

C31H28N2 — CID 167267844

IUPAC9-(1,1,3,3-tetramethyl-2H-inden-4-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
SMILESCC1(C)CC(C)(C)c2c(-n3c4ccccc4c4c5c(ccc43)[nH]c3ccccc35)cccc21
InChIInChI=1S/C31H28N2/c1-30(2)18-31(3,4)29-21(30)12-9-15-26(29)33-24-14-8-6-11-20(24)28-25(33)17-16-23-27(28)19-10-5-7-13-22(19)32-23/h5-17,32H,18H2,1-4H3
InChIKeyPOBFLRRRABLZDM-UHFFFAOYSA-N
MW428.58 g/mol
LogP8.38
Rot. Bonds1

About 9-(1,1,3,3-tetramethyl-2H-inden-4-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

9-(1,1,3,3-tetramethyl-2H-inden-4-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 (PubChem CID 167267844) has the molecular formula C31H28N2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 9-(1,1,3,3-tetramethyl-2H-inden-4-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.

Molecular Properties

Compound Name9-(1,1,3,3-tetramethyl-2H-inden-4-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
PubChem CID167267844
Molecular FormulaC31H28N2
Molecular Weight428.58 g/mol
Exact Mass428.23
IUPAC Name9-(1,1,3,3-tetramethyl-2H-inden-4-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
SMILESCC1(C)CC(C)(C)c2c(-n3c4ccccc4c4c5c(ccc43)[nH]c3ccccc35)cccc21
InChIInChI=1S/C31H28N2/c1-30(2)18-31(3,4)29-21(30)12-9-15-26(29)33-24-14-8-6-11-20(24)28-25(33)17-16-23-27(28)19-10-5-7-13-22(19)32-23/h5-17,32H,18H2,1-4H3
InChIKeyPOBFLRRRABLZDM-UHFFFAOYSA-N
XLogP8.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-(1,1,3,3-tetramethyl-2H-inden-4-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 with MolForge

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Related Compounds

9-phenyl-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 118509099
9-(3,5-diphenylphenyl)-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 169059406
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)indolo[2,3-a]carbazole
CID 167267748
9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171422161
10-chloro-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)benzo[c]carbazole
CID 170278467
7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 174138958
9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 139336780
6-methoxy-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955524
16-methyl-16-phenyl-11-(4-phenylphenyl)-2-thia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 126570980
13-(9H-carbazol-3-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 140853285
3,6-bis[9-(2-methylphenyl)carbazol-3-yl]-9H-carbazole
CID 59307119
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087

Frequently Asked Questions

What is the IUPAC name of 9-(1,1,3,3-tetramethyl-2H-inden-4-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?
The IUPAC name of 9-(1,1,3,3-tetramethyl-2H-inden-4-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 167267844) is 9-(1,1,3,3-tetramethyl-2H-inden-4-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.
What is the SMILES notation for 9-(1,1,3,3-tetramethyl-2H-inden-4-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?
The canonical SMILES for 9-(1,1,3,3-tetramethyl-2H-inden-4-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 is CC1(C)CC(C)(C)c2c(-n3c4ccccc4c4c5c(ccc43)[nH]c3ccccc35)cccc21.
What is the InChIKey of 9-(1,1,3,3-tetramethyl-2H-inden-4-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?
The InChIKey is POBFLRRRABLZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2/c1-30(2)18-31(3,4)29-21(30)12-9-15-26(29)33-24-14-8-6-11-20(24)28-25(33)17-16-23-27(28)19-10-5-7-13-22(19)32-23/h5-17,32H,18H2,1-4H3.
What are the key properties of 9-(1,1,3,3-tetramethyl-2H-inden-4-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?
9-(1,1,3,3-tetramethyl-2H-inden-4-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 has a molecular weight of 428.58 g/mol, XLogP of 8.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1,3,3-tetramethyl-2H-inden-4-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 is sourced from PubChem (CID 167267844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).