27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C41H26N4 — CID 139236776

IUPAC27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)-c1c(c3c4ccccc4[nH]c3c3c1[nH]c1ccccc13)C2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C41H26N4/c1-6-16-28-25(13-1)35-38(36-26-14-4-9-19-33(26)44-40(36)37-27-15-5-10-20-34(27)45-39(35)37)41(28,29-21-42-31-17-7-2-11-23(29)31)30-22-43-32-18-8-3-12-24(30)32/h1-22,42-45H
InChIKeyMOZVCEOEQFOXPQ-UHFFFAOYSA-N
MW574.69 g/mol
LogP10.28
Rot. Bonds2

About 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 139236776) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID139236776
Molecular FormulaC41H26N4
Molecular Weight574.69 g/mol
Exact Mass574.22
IUPAC Name27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)-c1c(c3c4ccccc4[nH]c3c3c1[nH]c1ccccc13)C2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C41H26N4/c1-6-16-28-25(13-1)35-38(36-26-14-4-9-19-33(26)44-40(36)37-27-15-5-10-20-34(27)45-39(35)37)41(28,29-21-42-31-17-7-2-11-23(29)31)30-22-43-32-18-8-3-12-24(30)32/h1-22,42-45H
InChIKeyMOZVCEOEQFOXPQ-UHFFFAOYSA-N
XLogP10.28
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 139236776) is 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc2c(c1)-c1c(c3c4ccccc4[nH]c3c3c1[nH]c1ccccc13)C2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is MOZVCEOEQFOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-6-16-28-25(13-1)35-38(36-26-14-4-9-19-33(26)44-40(36)37-27-15-5-10-20-34(27)45-39(35)37)41(28,29-21-42-31-17-7-2-11-23(29)31)30-22-43-32-18-8-3-12-24(30)32/h1-22,42-45H.
What are the key properties of 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 574.69 g/mol, XLogP of 10.28, 2 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 139236776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).