15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]

C43H25NOS — CID 118880701

IUPAC15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C43H25NOS/c1-2-12-26(13-3-1)44-37-24-36-29(22-30(37)31-23-32-28-15-5-11-21-41(28)46-42(32)25-38(31)44)27-14-4-6-16-33(27)43(36)34-17-7-9-19-39(34)45-40-20-10-8-18-35(40)43/h1-25H
InChIKeySBFSAXXYHYHBJZ-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.62
Rot. Bonds1

About 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]

15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] (PubChem CID 118880701) has the molecular formula C43H25NOS and a molecular weight of 603.75 g/mol. Its IUPAC name is 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene].

Molecular Properties

Compound Name15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]
PubChem CID118880701
Molecular FormulaC43H25NOS
Molecular Weight603.75 g/mol
Exact Mass603.17
IUPAC Name15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C43H25NOS/c1-2-12-26(13-3-1)44-37-24-36-29(22-30(37)31-23-32-28-15-5-11-21-41(28)46-42(32)25-38(31)44)27-14-4-6-16-33(27)43(36)34-17-7-9-19-39(34)45-40-20-10-8-18-35(40)43/h1-25H
InChIKeySBFSAXXYHYHBJZ-UHFFFAOYSA-N
XLogP11.62
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]?
The IUPAC name of 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] (CID 118880701) is 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene].
What is the SMILES notation for 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]?
The canonical SMILES for 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] is c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]?
The InChIKey is SBFSAXXYHYHBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NOS/c1-2-12-26(13-3-1)44-37-24-36-29(22-30(37)31-23-32-28-15-5-11-21-41(28)46-42(32)25-38(31)44)27-14-4-6-16-33(27)43(36)34-17-7-9-19-39(34)45-40-20-10-8-18-35(40)43/h1-25H.
What are the key properties of 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene]?
15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] has a molecular weight of 603.75 g/mol, XLogP of 11.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenylspiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene-19,9'-xanthene] is sourced from PubChem (CID 118880701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).