21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene

C54H42N4 — CID 177086467

IUPAC21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccccc1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C54H42N4/c1-53(2)27-28-54(3,4)44-32-48-40(29-43(44)53)41-30-47-42(31-46(41)57(48)36-19-9-6-10-20-36)49-37-21-13-11-15-33(37)24-26-45(49)58(47)52-55-50(35-17-7-5-8-18-35)39-25-23-34-16-12-14-22-38(34)51(39)56-52/h5-26,29-32H,27-28H2,1-4H3
InChIKeyKZJVGWBUZBWCJS-UHFFFAOYSA-N
MW746.96 g/mol
LogP14.15
Rot. Bonds3

About 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene

21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene (PubChem CID 177086467) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene.

Molecular Properties

Compound Name21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
PubChem CID177086467
Molecular FormulaC54H42N4
Molecular Weight746.96 g/mol
Exact Mass746.34
IUPAC Name21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccccc1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C54H42N4/c1-53(2)27-28-54(3,4)44-32-48-40(29-43(44)53)41-30-47-42(31-46(41)57(48)36-19-9-6-10-20-36)49-37-21-13-11-15-33(37)24-26-45(49)58(47)52-55-50(35-17-7-5-8-18-35)39-25-23-34-16-12-14-22-38(34)51(39)56-52/h5-26,29-32H,27-28H2,1-4H3
InChIKeyKZJVGWBUZBWCJS-UHFFFAOYSA-N
XLogP14.15
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene with MolForge

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Related Compounds

22,22,25,25-tetramethyl-13-phenyl-18-[4-(4-phenylphenyl)quinazolin-2-yl]-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086974
7-phenyl-10-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 155153254
21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
21,21,24,24-tetramethyl-14-phenyl-28-(9-phenylcarbazol-3-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086735
21,21,24,24-tetramethyl-28-naphthalen-1-yl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087126
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene
CID 177086709
9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol
CID 131998699
22,22,25,25-tetramethyl-18-phenyl-13-triphenylen-2-yl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086547
13-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177087237
4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177086553

Frequently Asked Questions

What is the IUPAC name of 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?
The IUPAC name of 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene (CID 177086467) is 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene.
What is the SMILES notation for 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?
The canonical SMILES for 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccccc1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.
What is the InChIKey of 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?
The InChIKey is KZJVGWBUZBWCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-53(2)27-28-54(3,4)44-32-48-40(29-43(44)53)41-30-47-42(31-46(41)57(48)36-19-9-6-10-20-36)49-37-21-13-11-15-33(37)24-26-45(49)58(47)52-55-50(35-17-7-5-8-18-35)39-25-23-34-16-12-14-22-38(34)51(39)56-52/h5-26,29-32H,27-28H2,1-4H3.
What are the key properties of 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?
21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene has a molecular weight of 746.96 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene is sourced from PubChem (CID 177086467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).