4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C46H40N8 — CID 164784060

IUPAC4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESCc1cccc2c1N(c1cnc3c4nccnc4c4nc(N5c6c(C)cccc6C(C)(C)c6cccc(C)c65)cnc4c3n1)c1c(C)cccc1C2(C)C
InChIInChI=1S/C46H40N8/c1-25-13-9-17-29-41(25)53(42-26(2)14-10-18-30(42)45(29,5)6)33-23-49-37-35-36(48-22-21-47-35)39-38(40(37)52-33)50-24-34(51-39)54-43-27(3)15-11-19-31(43)46(7,8)32-20-12-16-28(4)44(32)54/h9-24H,1-8H3
InChIKeyUHSCROFWIIXJMJ-UHFFFAOYSA-N
MW704.88 g/mol
LogP10.97
Rot. Bonds2

About 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 164784060) has the molecular formula C46H40N8 and a molecular weight of 704.88 g/mol. Its IUPAC name is 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID164784060
Molecular FormulaC46H40N8
Molecular Weight704.88 g/mol
Exact Mass704.34
IUPAC Name4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESCc1cccc2c1N(c1cnc3c4nccnc4c4nc(N5c6c(C)cccc6C(C)(C)c6cccc(C)c65)cnc4c3n1)c1c(C)cccc1C2(C)C
InChIInChI=1S/C46H40N8/c1-25-13-9-17-29-41(25)53(42-26(2)14-10-18-30(42)45(29,5)6)33-23-49-37-35-36(48-22-21-47-35)39-38(40(37)52-33)50-24-34(51-39)54-43-27(3)15-11-19-31(43)46(7,8)32-20-12-16-28(4)44(32)54/h9-24H,1-8H3
InChIKeyUHSCROFWIIXJMJ-UHFFFAOYSA-N
XLogP10.97
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Related Compounds

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5,8,8,14,14,22,22-heptamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 118518030
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CID 58050073
4,10-dimethyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 165049809
8,8,14,14,22,22-hexamethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 90285418
5,11-bis[11-[11-[11-(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 90295974
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
3,14,14-trimethyl-N,N-bis(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine
CID 170656518
5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 90285741
ethane;4,9,9-trimethylfluorene
CID 123917181
16,16,22,22-tetramethyl-1,3,35-triazanonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2(15),3,5,7,9,11,13,17(37),18,20,23(36),24,26,28,30,32,34-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 164784060) is 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is Cc1cccc2c1N(c1cnc3c4nccnc4c4nc(N5c6c(C)cccc6C(C)(C)c6cccc(C)c65)cnc4c3n1)c1c(C)cccc1C2(C)C.
What is the InChIKey of 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is UHSCROFWIIXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N8/c1-25-13-9-17-29-41(25)53(42-26(2)14-10-18-30(42)45(29,5)6)33-23-49-37-35-36(48-22-21-47-35)39-38(40(37)52-33)50-24-34(51-39)54-43-27(3)15-11-19-31(43)46(7,8)32-20-12-16-28(4)44(32)54/h9-24H,1-8H3.
What are the key properties of 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 704.88 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(4,5,9,9-tetramethylacridin-10-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 164784060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).