11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C41H26N2 — CID 159739552

IUPAC11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1cc2c3c(c1)c1cccc4c1n3-c1c(cc(Cc3cc5c6c(c3)Cc3cccc7c8cccc(c8n-6c37)C5)cc1C4)C2
InChIInChI=1S/C41H26N2/c1-5-24-18-28-14-22(15-29-19-25-6-2-10-33-32(9-1)38(24)42(36(28)29)39(25)33)13-23-16-30-20-26-7-3-11-34-35-12-4-8-27-21-31(17-23)37(30)43(40(26)34)41(27)35/h1-12,14-17H,13,18-21H2
InChIKeyCGHIGZNNTDDWKM-UHFFFAOYSA-N
MW546.67 g/mol
LogP9.09
Rot. Bonds2

About 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159739552) has the molecular formula C41H26N2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID159739552
Molecular FormulaC41H26N2
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1cc2c3c(c1)c1cccc4c1n3-c1c(cc(Cc3cc5c6c(c3)Cc3cccc7c8cccc(c8n-6c37)C5)cc1C4)C2
InChIInChI=1S/C41H26N2/c1-5-24-18-28-14-22(15-29-19-25-6-2-10-33-32(9-1)38(24)42(36(28)29)39(25)33)13-23-16-30-20-26-7-3-11-34-35-12-4-8-27-21-31(17-23)37(30)43(40(26)34)41(27)35/h1-12,14-17H,13,18-21H2
InChIKeyCGHIGZNNTDDWKM-UHFFFAOYSA-N
XLogP9.09
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene
CID 171595177
1-azanonacyclo[17.14.1.02,14.04,12.05,10.015,34.021,33.023,31.024,29]tetratriaconta-2(14),3,5,7,9,12,15,17,19(34),21,23(31),24,26,28,32-pentadecaene
CID 167594135
3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8,10,12,14-heptaene
CID 139798494
22-azanonacyclo[20.11.1.02,21.04,19.05,17.08,16.010,15.023,28.030,34]tetratriaconta-1(33),2(21),3,5(17),6,8(16),10,12,14,19,23,25,27,30(34),31-pentadecaene
CID 167564385
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101176004
5-methyl-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 167296583
14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
CID 162093408
1-azanonacyclo[21.10.1.02,21.04,19.06,18.09,17.010,15.027,34.028,33]tetratriaconta-2,4(19),6(18),7,9(17),10,12,14,20,23(34),24,26,28,30,32-pentadecaene
CID 167548772
5-methoxy-3,4-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-8,15-dione
CID 156698371
1-azanonacyclo[20.11.1.02,21.03,18.04,16.07,15.09,14.026,34.028,33]tetratriaconta-2(21),3(18),4(16),5,7(15),9,11,13,19,22,24,26(34),28,30,32-pentadecaene
CID 167580378
1-azanonacyclo[20.11.1.02,21.03,18.05,17.06,14.07,12.026,34.028,33]tetratriaconta-2(21),3(18),5(17),6(14),7,9,11,15,19,22,24,26(34),28,30,32-pentadecaene
CID 167575088
2-[(3,5-diethylphenyl)methyl]-9H-fluorene
CID 167699473

Frequently Asked Questions

What is the IUPAC name of 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159739552) is 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1cc2c3c(c1)c1cccc4c1n3-c1c(cc(Cc3cc5c6c(c3)Cc3cccc7c8cccc(c8n-6c37)C5)cc1C4)C2.
What is the InChIKey of 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is CGHIGZNNTDDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2/c1-5-24-18-28-14-22(15-29-19-25-6-2-10-33-32(9-1)38(24)42(36(28)29)39(25)33)13-23-16-30-20-26-7-3-11-34-35-12-4-8-27-21-31(17-23)37(30)43(40(26)34)41(27)35/h1-12,14-17H,13,18-21H2.
What are the key properties of 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 546.67 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-ylmethyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).