12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine

C82H60N2OS — CID 147637179

About 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine

12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine (PubChem CID 147637179) has the molecular formula C82H60N2OS and a molecular weight of 1121.46 g/mol. Its IUPAC name is 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine
• PubChem CID: 147637179
• Molecular Formula: C82H60N2OS
• Molecular Weight: 1121.46 g/mol
• Exact Mass: 1120.44
• IUPAC Name: 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c3sc3ccccc35)C43c4ccccc4C(C)(C)c4ccccc43)cc21
• InChI: InChI=1S/C82H60N2OS/c1-79(2)59-33-17-13-29-53(59)55-43-41-51(45-65(55)79)83(49-25-9-7-10-26-49)69-47-68-76(78-73(69)58-32-16-24-40-72(58)86-78)75-67(82(68)63-37-21-19-35-61(63)81(5,6)62-36-20-22-38-64(62)82)48-70(77-74(75)57-31-15-23-39-71(57)85-77)84(50-27-11-8-12-28-50)52-42-44-56-54-30-14-18-34-60(54)80(3,4)66(56)46-52/h7-48H,1-6H3
• InChIKey: GGWPUFCLOWSUKD-UHFFFAOYSA-N
• XLogP: 22.51
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.46
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine (CID 147637179) is 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c3sc3ccccc35)C43c4ccccc4C(C)(C)c4ccccc43)cc21.

What is the InChIKey of 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine?

The InChIKey is GGWPUFCLOWSUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H60N2OS/c1-79(2)59-33-17-13-29-53(59)55-43-41-51(45-65(55)79)83(49-25-9-7-10-26-49)69-47-68-76(78-73(69)58-32-16-24-40-72(58)86-78)75-67(82(68)63-37-21-19-35-61(63)81(5,6)62-36-20-22-38-64(62)82)48-70(77-74(75)57-31-15-23-39-71(57)85-77)84(50-27-11-8-12-28-50)52-42-44-56-54-30-14-18-34-60(54)80(3,4)66(56)46-52/h7-48H,1-6H3.

What are the key properties of 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine?

12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine has a molecular weight of 1121.46 g/mol, XLogP of 22.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(9,9-dimethylfluoren-2-yl)-9',9'-dimethyl-12-N,18-N-diphenylspiro[10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,10'-anthracene]-12,18-diamine is sourced from PubChem (CID 147637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).