21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C57H38N10 — CID 118886583

IUPAC21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccc(-c4ccccc4)cc3)c3nccnc3n2)c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2nccnc2n1
InChIInChI=1S/C57H38N10/c1-57(2)43-18-10-12-20-46(43)67(56-63-50(52-54(65-56)61-32-30-59-52)40-27-23-38(24-28-40)36-15-7-4-8-16-36)48-34-47-42(33-44(48)57)41-17-9-11-19-45(41)66(47)55-62-49(51-53(64-55)60-31-29-58-51)39-25-21-37(22-26-39)35-13-5-3-6-14-35/h3-34H,1-2H3
InChIKeyKWSYJWCMWQKQOX-UHFFFAOYSA-N
MW863.00 g/mol
LogP13.03
Rot. Bonds6

About 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 118886583) has the molecular formula C57H38N10 and a molecular weight of 863.00 g/mol. Its IUPAC name is 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID118886583
Molecular FormulaC57H38N10
Molecular Weight863.00 g/mol
Exact Mass862.33
IUPAC Name21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccc(-c4ccccc4)cc3)c3nccnc3n2)c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2nccnc2n1
InChIInChI=1S/C57H38N10/c1-57(2)43-18-10-12-20-46(43)67(56-63-50(52-54(65-56)61-32-30-59-52)40-27-23-38(24-28-40)36-15-7-4-8-16-36)48-34-47-42(33-44(48)57)41-17-9-11-19-45(41)66(47)55-62-49(51-53(64-55)60-31-29-58-51)39-25-21-37(22-26-39)35-13-5-3-6-14-35/h3-34H,1-2H3
InChIKeyKWSYJWCMWQKQOX-UHFFFAOYSA-N
XLogP13.03
TPSA111.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
14-[6-(9,9-dimethylacridin-10-yl)anthracen-2-yl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213528
2-chloro-4-iodopyrido[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)pyrido[2,3-d]pyrimidine;21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;(4-phenylphenyl)boronic acid
CID 158260083
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-naphthalen-1-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66804825
5-[4-(9-phenylcarbazol-2-yl)pteridin-2-yl]benzo[b]carbazole
CID 139361350
2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163587903
12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139361742
29-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926878
14-[10-(21,21-dimethyl-10-pyridin-3-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)anthracen-9-yl]-21,21-dimethyl-10-pyridin-3-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459524
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
10-(3,5-dimethylphenyl)-14-[10-[10-(3,5-dimethylphenyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]anthracen-9-yl]-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459729
11-(9,9-dimethyl-10-phenylacridin-2-yl)-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 134431604

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 118886583) is 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2nc(-c3ccc(-c4ccccc4)cc3)c3nccnc3n2)c2cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2nccnc2n1.
What is the InChIKey of 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is KWSYJWCMWQKQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N10/c1-57(2)43-18-10-12-20-46(43)67(56-63-50(52-54(65-56)61-32-30-59-52)40-27-23-38(24-28-40)36-15-7-4-8-16-36)48-34-47-42(33-44(48)57)41-17-9-11-19-45(41)66(47)55-62-49(51-53(64-55)60-31-29-58-51)39-25-21-37(22-26-39)35-13-5-3-6-14-35/h3-34H,1-2H3.
What are the key properties of 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 863.00 g/mol, XLogP of 13.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-10,14-bis[4-(4-phenylphenyl)pteridin-2-yl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 118886583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).