21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C44H33N3 — CID 70652243

IUPAC21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ncc3c(c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H33N3/c1-44(2)37-18-10-12-20-39(37)47(35-27-23-33(24-28-35)31-15-7-4-8-16-31)43-42(44)41-36-17-9-11-19-38(36)46(40(41)29-45-43)34-25-21-32(22-26-34)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyGSAYCFZZMWWZPK-UHFFFAOYSA-N
MW603.77 g/mol
LogP11.62
Rot. Bonds4

About 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 70652243) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID70652243
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC Name21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ncc3c(c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H33N3/c1-44(2)37-18-10-12-20-39(37)47(35-27-23-33(24-28-35)31-15-7-4-8-16-31)43-42(44)41-36-17-9-11-19-38(36)46(40(41)29-45-43)34-25-21-32(22-26-34)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyGSAYCFZZMWWZPK-UHFFFAOYSA-N
XLogP11.62
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Related Compounds

10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
10-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine;9-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]carbazole;10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine;9-[4-(3,5-diphenylphenyl)phenyl]carbazole
CID 160816832
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635504
15,15-dimethyl-6-phenyl-24-(4-phenylphenyl)-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 134313392
8-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]indole
CID 121274988
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-2-(9-phenylcarbazol-3-yl)acridine
CID 118528312
4-N-[4-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 66585196
7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one
CID 146176029
15,15-dimethyl-24-phenyl-11-(4-phenylphenyl)-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 166002311
18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
CID 118204925
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163519733
10-[9-[3-carbazol-9-yl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9,9-dimethylacridine
CID 168836599

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 70652243) is 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ncc3c(c21)c1ccccc1n3-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is GSAYCFZZMWWZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-44(2)37-18-10-12-20-39(37)47(35-27-23-33(24-28-35)31-15-7-4-8-16-31)43-42(44)41-36-17-9-11-19-38(36)46(40(41)29-45-43)34-25-21-32(22-26-34)30-13-5-3-6-14-30/h3-29H,1-2H3.
What are the key properties of 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 603.77 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 70652243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).