N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine

C77H56N4O — CID 177303365

About N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine

N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine (PubChem CID 177303365) has the molecular formula C77H56N4O and a molecular weight of 1053.32 g/mol. Its IUPAC name is N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine.

Molecular Properties

• Compound Name: N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
• PubChem CID: 177303365
• Molecular Formula: C77H56N4O
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.45
• IUPAC Name: N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
• SMILES: CN(c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1)c1cccc2c1[nH]c1ccccc1c1ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1c1ccccc21
• InChI: InChI=1S/C77H56N4O/c1-76(2,3)50-41-42-78-74(45-50)81-71-33-16-11-27-62(71)63-40-37-53(47-73(63)81)82-52-20-17-19-51(46-52)80(4)72-34-18-28-64-54-21-5-6-22-55(54)65-43-48(35-38-56(65)61-26-10-15-32-70(61)79-75(64)72)49-36-39-60-59-25-9-14-31-68(59)77(69(60)44-49)66-29-12-7-23-57(66)58-24-8-13-30-67(58)77/h5-47,79H,1-4H3
• InChIKey: VPGAAIADUDHIIH-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 46.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?

The IUPAC name of N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine (CID 177303365) is N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine.

What is the SMILES notation for N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?

The canonical SMILES for N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine is CN(c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1)c1cccc2c1[nH]c1ccccc1c1ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc1c1ccccc21.

What is the InChIKey of N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?

The InChIKey is VPGAAIADUDHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56N4O/c1-76(2,3)50-41-42-78-74(45-50)81-71-33-16-11-27-62(71)63-40-37-53(47-73(63)81)82-52-20-17-19-51(46-52)80(4)72-34-18-28-64-54-21-5-6-22-55(54)65-43-48(35-38-56(65)61-26-10-15-32-70(61)79-75(64)72)49-36-39-60-59-25-9-14-31-68(59)77(69(60)44-49)66-29-12-7-23-57(66)58-24-8-13-30-67(58)77/h5-47,79H,1-4H3.

What are the key properties of N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?

N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine has a molecular weight of 1053.32 g/mol, XLogP of 20.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-N-methyl-5-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine is sourced from PubChem (CID 177303365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).