5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

About 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 121295976) has the molecular formula C62H46N2S and a molecular weight of 851.13 g/mol. Its IUPAC name is 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

Compound Name	5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
PubChem CID	121295976
Molecular Formula	C62H46N2S
Molecular Weight	851.13 g/mol
Exact Mass	850.34
IUPAC Name	5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILES	CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4ccc6c(c4)C(C)(C)c4ccccc4-6)cc35)cc21
InChI	InChI=1S/C62H46N2S/c1-61(2)54-23-13-11-20-46(54)48-31-28-43(36-56(48)61)63(40-16-7-5-8-17-40)42-27-26-39-34-53-50-33-30-45(38-59(50)65-58-25-15-22-51(60(53)58)52(39)35-42)64(41-18-9-6-10-19-41)44-29-32-49-47-21-12-14-24-55(47)62(3,4)57(49)37-44/h5-38H,1-4H3
InChIKey	NJOZMDVSXVPJHM-UHFFFAOYSA-N
XLogP	17.68
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 121295976) is 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4ccc6c(c4)C(C)(C)c4ccccc4-6)cc35)cc21.

What is the InChIKey of 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is NJOZMDVSXVPJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2S/c1-61(2)54-23-13-11-20-46(54)48-31-28-43(36-56(48)61)63(40-16-7-5-8-17-40)42-27-26-39-34-53-50-33-30-45(38-59(50)65-58-25-15-22-51(60(53)58)52(39)35-42)64(41-18-9-6-10-19-41)44-29-32-49-47-21-12-14-24-55(47)62(3,4)57(49)37-44/h5-38H,1-4H3.

What are the key properties of 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 851.13 g/mol, XLogP of 17.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 121295976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).