1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]

C46H31NS — CID 135140251

About 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]

1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] (PubChem CID 135140251) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene].

Molecular Properties

• Compound Name: 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
• PubChem CID: 135140251
• Molecular Formula: C46H31NS
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.22
• IUPAC Name: 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc(-c3cccc4c3sc3ccccc34)c21
• InChI: InChI=1S/C46H31NS/c1-45(2)34-20-5-6-21-35(34)46(36-22-7-9-26-40(36)47-39-25-8-3-14-28(39)31-17-13-24-38(46)43(31)47)37-23-12-16-30(42(37)45)33-19-11-18-32-29-15-4-10-27-41(29)48-44(32)33/h3-27H,1-2H3
• InChIKey: MQURWRDVZVUVHF-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The IUPAC name of 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] (CID 135140251) is 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene].

What is the SMILES notation for 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The canonical SMILES for 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc(-c3cccc4c3sc3ccccc34)c21.

What is the InChIKey of 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The InChIKey is MQURWRDVZVUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-45(2)34-20-5-6-21-35(34)46(36-22-7-9-26-40(36)47-39-25-8-3-14-28(39)31-17-13-24-38(46)43(31)47)37-23-12-16-30(42(37)45)33-19-11-18-32-29-15-4-10-27-41(29)48-44(32)33/h3-27H,1-2H3.

What are the key properties of 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] has a molecular weight of 629.83 g/mol, XLogP of 12.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] is sourced from PubChem (CID 135140251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).